1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid

C13H10N2O2S2 — CID 16780129

IUPAC1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2csc(-c3cccs3)n2)cc1C(=O)O
InChIInChI=1S/C13H10N2O2S2/c1-15-6-8(5-10(15)13(16)17)9-7-19-12(14-9)11-3-2-4-18-11/h2-7H,1H3,(H,16,17)
InChIKeyAGSKNQKHIFTRSN-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.58
Rot. Bonds3

About 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid

1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid (PubChem CID 16780129) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
PubChem CID16780129
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Name1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
SMILESCn1cc(-c2csc(-c3cccs3)n2)cc1C(=O)O
InChIInChI=1S/C13H10N2O2S2/c1-15-6-8(5-10(15)13(16)17)9-7-19-12(14-9)11-3-2-4-18-11/h2-7H,1H3,(H,16,17)
InChIKeyAGSKNQKHIFTRSN-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
phenyl-[4-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 78813030
carbon dioxide;4-[3-(4-fluorophenyl)phenyl]-2-thiophen-2-yl-1,3-thiazole
CID 159419387
5-methylsulfanyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)thiophene-2-carboxylic acid
CID 141025710
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)isochromen-1-one
CID 154585865
1-benzyl-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 82378437
1-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-3-phenylpyrazole-5-carboxamide
CID 90546811
2-pyridin-4-yl-4-thiophen-2-yl-1,3-thiazole
CID 100596517
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
2-methyl-3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanoic acid
CID 116889272
(2R,3R)-2-methyl-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122116190
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 56745375

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid (CID 16780129) is 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid is Cn1cc(-c2csc(-c3cccs3)n2)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid?
The InChIKey is AGSKNQKHIFTRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c1-15-6-8(5-10(15)13(16)17)9-7-19-12(14-9)11-3-2-4-18-11/h2-7H,1H3,(H,16,17).
What are the key properties of 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid?
1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-thiophen-2-yl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 16780129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).