2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid

C14H15N3O3S — CID 63837681

IUPAC2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1ncsc1CN(C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-12(21-8-15-9)7-17(2)14(20)16-11-6-4-3-5-10(11)13(18)19/h3-6,8H,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXJKCHYNLNMNWKB-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.81
Rot. Bonds4

About 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid

2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 63837681) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
PubChem CID63837681
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid
SMILESCc1ncsc1CN(C)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-9-12(21-8-15-9)7-17(2)14(20)16-11-6-4-3-5-10(11)13(18)19/h3-6,8H,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyXJKCHYNLNMNWKB-UHFFFAOYSA-N
XLogP2.81
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetylphenyl)-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63823278
2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 18071798
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 63836669
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77009501
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
2-[[2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]acetyl]amino]benzoic acid
CID 166268168
N-(2-aminophenyl)-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propanamide
CID 63842600
2-(2-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78952141
3-cyclohexyl-1-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 115619023
2,2-dimethyl-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
CID 65301260
5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120685501

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid (CID 63837681) is 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid is Cc1ncsc1CN(C)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is XJKCHYNLNMNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-12(21-8-15-9)7-17(2)14(20)16-11-6-4-3-5-10(11)13(18)19/h3-6,8H,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid?
2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63837681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).