5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H12ClN3O3S — CID 60869585

IUPAC5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c1-3-16-5-7(13)4-8(16)10(17)14-11-9(12(18)19)6(2)15-20-11/h4-5H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyRGIPAGGKJUUDKH-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.88
Rot. Bonds4

About 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869585) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869585
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C12H12ClN3O3S/c1-3-16-5-7(13)4-8(16)10(17)14-11-9(12(18)19)6(2)15-20-11/h4-5H,3H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyRGIPAGGKJUUDKH-UHFFFAOYSA-N
XLogP2.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869585) is 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is RGIPAGGKJUUDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-3-16-5-7(13)4-8(16)10(17)14-11-9(12(18)19)6(2)15-20-11/h4-5H,3H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 313.77 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).