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

C89H65ClF9N19O9S4 — CID 173162353

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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.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.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3/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;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/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);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)
InChIKeyDMBATZKKGISHEQ-UHFFFAOYSA-N
MW1879.33 g/mol
LogP24.28
Rot. Bonds15

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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate (PubChem CID 173162353) has the molecular formula C89H65ClF9N19O9S4 and a molecular weight of 1879.33 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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
PubChem CID173162353
Molecular FormulaC89H65ClF9N19O9S4
Molecular Weight1879.33 g/mol
Exact Mass1877.36
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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.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.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3/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;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/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);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)
InChIKeyDMBATZKKGISHEQ-UHFFFAOYSA-N
XLogP24.28
TPSA372.54 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001879.33
LogP ≤ 524.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate (CID 173162353) 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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)nc1.COc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1.Cc1nccc(-c2cccc(NC(=O)Nc3ccc(F)cc3)c2)n1.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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate?
The InChIKey is DMBATZKKGISHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O.C15H12FN3O2S.C14H9ClFN3OS.C14H8F3N3OS.C14H9F2N3OS.C14H12FN3O3/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;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/h2-11H,1H3,(H2,22,23,24);2-8H,1H3,(H2,17,18,19,20);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).
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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate has a molecular weight of 1879.33 g/mol, XLogP of 24.28, 15 rotatable bonds, 12 hydrogen bond donors, and 20 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-(4-fluorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea;1-(4-fluorophenyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea;methyl 6-[(4-fluorophenyl)carbamoylamino]pyridine-3-carboxylate is sourced from PubChem (CID 173162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).