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

C11H9Cl2N3O3S — CID 60869204

IUPAC5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O
InChIInChI=1S/C11H9Cl2N3O3S/c1-4-7(11(18)19)10(20-15-4)14-9(17)6-3-5(12)8(13)16(6)2/h3H,1-2H3,(H,14,17)(H,18,19)
InChIKeyFRKBBGNPKYOPLP-UHFFFAOYSA-N
MW334.18 g/mol
LogP3.05
Rot. Bonds3

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

5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869204) has the molecular formula C11H9Cl2N3O3S and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869204
Molecular FormulaC11H9Cl2N3O3S
Molecular Weight334.18 g/mol
Exact Mass332.97
IUPAC Name5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O
InChIInChI=1S/C11H9Cl2N3O3S/c1-4-7(11(18)19)10(20-15-4)14-9(17)6-3-5(12)8(13)16(6)2/h3H,1-2H3,(H,14,17)(H,18,19)
InChIKeyFRKBBGNPKYOPLP-UHFFFAOYSA-N
XLogP3.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869204) is 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O.
What is the InChIKey of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FRKBBGNPKYOPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3S/c1-4-7(11(18)19)10(20-15-4)14-9(17)6-3-5(12)8(13)16(6)2/h3H,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 334.18 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).