methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate

C15H16FN3O3S — CID 86856111

IUPACmethyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C15H16FN3O3S/c1-9-17-11(8-23-9)7-19(2)15(21)18-13-6-10(14(20)22-3)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,21)
InChIKeyLKXKZEXYFFKWRA-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate

methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate (PubChem CID 86856111) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
PubChem CID86856111
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Namemethyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N(C)Cc2csc(C)n2)c1
InChIInChI=1S/C15H16FN3O3S/c1-9-17-11(8-23-9)7-19(2)15(21)18-13-6-10(14(20)22-3)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,21)
InChIKeyLKXKZEXYFFKWRA-UHFFFAOYSA-N
XLogP3.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

N-[4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86856078
methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856106
3-(2,5-dimethoxyphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86856033
3-(2-chlorophenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47278023
methyl 3-[(2-amino-1,3-thiazole-4-carbonyl)amino]-4-fluorobenzoate
CID 62786661
4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 86852432
3,4-dimethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 110718140
methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
CID 78879191
N-[2-fluoro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 54862658
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
4-(dimethylamino)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47451144
2-(2-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 110718185

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate (CID 86856111) is methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)N(C)Cc2csc(C)n2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
The InChIKey is LKXKZEXYFFKWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-9-17-11(8-23-9)7-19(2)15(21)18-13-6-10(14(20)22-3)4-5-12(13)16/h4-6,8H,7H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate?
methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 86856111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).