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

C14H14N2O4S — CID 43171939

IUPAC4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1csc(=O)n1CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O4S/c1-9-8-21-14(20)16(9)7-12(17)15-6-10-2-4-11(5-3-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCBEHXITUKKKWIW-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.23
Rot. Bonds5

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

4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 43171939) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid
PubChem CID43171939
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid
SMILESCc1csc(=O)n1CC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H14N2O4S/c1-9-8-21-14(20)16(9)7-12(17)15-6-10-2-4-11(5-3-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyCBEHXITUKKKWIW-UHFFFAOYSA-N
XLogP1.23
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 87018121
4-methyl-3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]benzoic acid
CID 43132376
N-butan-2-yl-3-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzamide
CID 86996215
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-(3-phenylpropyl)acetamide
CID 27667764
3-[2-(4-ethylphenyl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 62025239
N-[(4-acetamidophenyl)methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 24628966
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 134029589
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 103843795
4-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]benzamide
CID 9192131
3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43358105
N-(4-hydroxy-2,2-dimethylbutyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 103772455
N-ethyl-4-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]benzamide
CID 87005139

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid (CID 43171939) is 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid is Cc1csc(=O)n1CC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is CBEHXITUKKKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9-8-21-14(20)16(9)7-12(17)15-6-10-2-4-11(5-3-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 43171939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).