1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate

C117H88ClF12N23O13S4 — CID 173162517

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COC(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.O=C(Nc1ccc(F)cc1)Nc1ccccc1F.O=C(Nc1ccc(F)cc1)Nc1nc2c(F)cc(F)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(Cl)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H15FN4O.C15H12FN3O2S.C15H13FN2O3.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3.C13H10F2N2O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15;1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10;1-21-14(19)10-3-2-4-13(9-10)18-15(20)17-12-7-5-11(16)6-8-12;15-8-1-6-11-12(7-8)21-14(18-11)19-13(20)17-10-4-2-9(16)3-5-10;15-7-1-3-9(4-2-7)18-13(21)20-14-19-12-10(17)5-8(16)6-11(12)22-14;15-8-1-4-10(5-2-8)17-13(20)19-14-18-11-6-3-9(16)7-12(11)21-14;1-21-13(19)9-2-7-12(16-8-9)18-14(20)17-11-5-3-10(15)4-6-11;14-9-5-7-10(8-6-9)16-13(18)17-12-4-2-1-3-11(12)15/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);2-9H,1H3,(H2,17,18,20);1-7H,(H2,17,18,19,20);1-6H,(H2,18,19,20,21);1-7H,(H2,17,18,19,20);2-8H,1H3,(H2,16,17,18,20);1-8H,(H2,16,17,18)
InChIKeyNFUWUWFVJCFNRD-UHFFFAOYSA-N
MW2415.84 g/mol
LogP31.15
Rot. Bonds20

About 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate

1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate (PubChem CID 173162517) has the molecular formula C117H88ClF12N23O13S4 and a molecular weight of 2415.84 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
PubChem CID173162517
Molecular FormulaC117H88ClF12N23O13S4
Molecular Weight2415.84 g/mol
Exact Mass2413.53
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COC(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.O=C(Nc1ccc(F)cc1)Nc1ccccc1F.O=C(Nc1ccc(F)cc1)Nc1nc2c(F)cc(F)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(Cl)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H15FN4O.C15H12FN3O2S.C15H13FN2O3.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3.C13H10F2N2O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15;1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10;1-21-14(19)10-3-2-4-13(9-10)18-15(20)17-12-7-5-11(16)6-8-12;15-8-1-6-11-12(7-8)21-14(18-11)19-13(20)17-10-4-2-9(16)3-5-10;15-7-1-3-9(4-2-7)18-13(21)20-14-19-12-10(17)5-8(16)6-11(12)22-14;15-8-1-4-10(5-2-8)17-13(20)19-14-18-11-6-3-9(16)7-12(11)21-14;1-21-13(19)9-2-7-12(16-8-9)18-14(20)17-11-5-3-10(15)4-6-11;14-9-5-7-10(8-6-9)16-13(18)17-12-4-2-1-3-11(12)15/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);2-9H,1H3,(H2,17,18,20);1-7H,(H2,17,18,19,20);1-6H,(H2,18,19,20,21);1-7H,(H2,17,18,19,20);2-8H,1H3,(H2,16,17,18,20);1-8H,(H2,16,17,18)
InChIKeyNFUWUWFVJCFNRD-UHFFFAOYSA-N
XLogP31.15
TPSA481.10 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002415.84
LogP ≤ 531.15
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Analyze 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate (CID 173162517) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COC(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.O=C(Nc1ccc(F)cc1)Nc1ccccc1F.O=C(Nc1ccc(F)cc1)Nc1nc2c(F)cc(F)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(Cl)cc2s1.O=C(Nc1ccc(F)cc1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate?
The InChIKey is NFUWUWFVJCFNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O.C15H12FN3O2S.C15H13FN2O3.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3.C13H10F2N2O/c1-12-20-10-9-17(21-12)13-3-2-4-16(11-13)23-18(24)22-15-7-5-14(19)6-8-15;1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10;1-21-14(19)10-3-2-4-13(9-10)18-15(20)17-12-7-5-11(16)6-8-12;15-8-1-6-11-12(7-8)21-14(18-11)19-13(20)17-10-4-2-9(16)3-5-10;15-7-1-3-9(4-2-7)18-13(21)20-14-19-12-10(17)5-8(16)6-11(12)22-14;15-8-1-4-10(5-2-8)17-13(20)19-14-18-11-6-3-9(16)7-12(11)21-14;1-21-13(19)9-2-7-12(16-8-9)18-14(20)17-11-5-3-10(15)4-6-11;14-9-5-7-10(8-6-9)16-13(18)17-12-4-2-1-3-11(12)15/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);2-9H,1H3,(H2,17,18,20);1-7H,(H2,17,18,19,20);1-6H,(H2,18,19,20,21);1-7H,(H2,17,18,19,20);2-8H,1H3,(H2,16,17,18,20);1-8H,(H2,16,17,18).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate has a molecular weight of 2415.84 g/mol, XLogP of 31.15, 20 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea;1-(2-fluorophenyl)-3-(4-fluorophenyl)urea;1-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 3-[(4-fluorophenyl)carbamoylamino]benzoate;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 173162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).