5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H11ClN2O3S3 — CID 60870321

IUPAC5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CSCc2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O3S3/c1-6-10(12(17)18)11(21-15-6)14-9(16)5-19-4-7-2-3-8(13)20-7/h2-3H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyCTQMJFQABXQUGX-UHFFFAOYSA-N
MW362.89 g/mol
LogP3.74
Rot. Bonds6

About 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60870321) has the molecular formula C12H11ClN2O3S3 and a molecular weight of 362.89 g/mol. Its IUPAC name is 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60870321
Molecular FormulaC12H11ClN2O3S3
Molecular Weight362.89 g/mol
Exact Mass361.96
IUPAC Name5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CSCc2ccc(Cl)s2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O3S3/c1-6-10(12(17)18)11(21-15-6)14-9(16)5-19-4-7-2-3-8(13)20-7/h2-3H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyCTQMJFQABXQUGX-UHFFFAOYSA-N
XLogP3.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 43546509
5-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869578
3-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-2-carboxylic acid
CID 104739627
5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyridine-3-carboxylic acid
CID 63153997
N-(5-chloro-2-pyridinyl)-2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetamide
CID 34136142
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357
2-[4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 61017351
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 9141609
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791657
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 43418794
4-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62042225

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60870321) is 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CSCc2ccc(Cl)s2)c1C(=O)O.
What is the InChIKey of 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is CTQMJFQABXQUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S3/c1-6-10(12(17)18)11(21-15-6)14-9(16)5-19-4-7-2-3-8(13)20-7/h2-3H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 362.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60870321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).