3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid

C14H14N2O3S2 — CID 60870323

IUPAC3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCSCc1cccc(C(=O)Nc2snc(C)c2C(=O)O)c1
InChIInChI=1S/C14H14N2O3S2/c1-8-11(14(18)19)13(21-16-8)15-12(17)10-5-3-4-9(6-10)7-20-2/h3-6H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFFRKCIDBBWDRIL-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.27
Rot. Bonds5

About 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60870323) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID60870323
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCSCc1cccc(C(=O)Nc2snc(C)c2C(=O)O)c1
InChIInChI=1S/C14H14N2O3S2/c1-8-11(14(18)19)13(21-16-8)15-12(17)10-5-3-4-9(6-10)7-20-2/h3-6H,7H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyFFRKCIDBBWDRIL-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
3-methyl-5-[(4-methylbenzoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60871159
3-methyl-5-[(2-methylpyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 106752533
5-[(3,5-dibromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107971278
2-[[3-(methylsulfanylmethyl)benzoyl]amino]benzoic acid
CID 43353035
5-[(3-bromo-4-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107997772
5-[(3-amino-4-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 107813189
3-methyl-5-[(1-methyl-2-oxopyridine-4-carbonyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60869010
5-[(4-bromo-3-chlorobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81290340
3-methyl-5-(pyridazine-4-carbonylamino)-1,2-thiazole-4-carboxylic acid
CID 104669483
N-ethyl-3-(methylsulfanylmethyl)benzamide
CID 60667675
(2R)-3-hydroxy-2-[[3-(methylsulfanylmethyl)benzoyl]amino]propanoic acid
CID 80749917

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid (CID 60870323) is 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid is CSCc1cccc(C(=O)Nc2snc(C)c2C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is FFRKCIDBBWDRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8-11(14(18)19)13(21-16-8)15-12(17)10-5-3-4-9(6-10)7-20-2/h3-6H,7H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(methylsulfanylmethyl)benzoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60870323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).