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

C10H7Cl2N3O3S — CID 60869001

IUPAC5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1C(=O)O
InChIInChI=1S/C10H7Cl2N3O3S/c1-3-6(10(17)18)9(19-15-3)14-8(16)5-2-4(11)7(12)13-5/h2,13H,1H3,(H,14,16)(H,17,18)
InChIKeyBVBSSMHAXLOXDJ-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.04
Rot. Bonds3

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

5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869001) has the molecular formula C10H7Cl2N3O3S and a molecular weight of 320.16 g/mol. Its IUPAC name is 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869001
Molecular FormulaC10H7Cl2N3O3S
Molecular Weight320.16 g/mol
Exact Mass318.96
IUPAC Name5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1C(=O)O
InChIInChI=1S/C10H7Cl2N3O3S/c1-3-6(10(17)18)9(19-15-3)14-8(16)5-2-4(11)7(12)13-5/h2,13H,1H3,(H,14,16)(H,17,18)
InChIKeyBVBSSMHAXLOXDJ-UHFFFAOYSA-N
XLogP3.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869001) is 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c1C(=O)O.
What is the InChIKey of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is BVBSSMHAXLOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O3S/c1-3-6(10(17)18)9(19-15-3)14-8(16)5-2-4(11)7(12)13-5/h2,13H,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 320.16 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).