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

C11H10ClN3O3S — CID 60869000

IUPAC5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)cn2C)c1C(=O)O
InChIInChI=1S/C11H10ClN3O3S/c1-5-8(11(17)18)10(19-14-5)13-9(16)7-3-6(12)4-15(7)2/h3-4H,1-2H3,(H,13,16)(H,17,18)
InChIKeyKGKSTXVGHZJQOY-UHFFFAOYSA-N
MW299.74 g/mol
LogP2.39
Rot. Bonds3

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

5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869000) has the molecular formula C11H10ClN3O3S and a molecular weight of 299.74 g/mol. Its IUPAC name is 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869000
Molecular FormulaC11H10ClN3O3S
Molecular Weight299.74 g/mol
Exact Mass299.01
IUPAC Name5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)c2cc(Cl)cn2C)c1C(=O)O
InChIInChI=1S/C11H10ClN3O3S/c1-5-8(11(17)18)10(19-14-5)13-9(16)7-3-6(12)4-15(7)2/h3-4H,1-2H3,(H,13,16)(H,17,18)
InChIKeyKGKSTXVGHZJQOY-UHFFFAOYSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.74
LogP ≤ 52.39
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-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869000) is 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)c2cc(Cl)cn2C)c1C(=O)O.
What is the InChIKey of 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is KGKSTXVGHZJQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3S/c1-5-8(11(17)18)10(19-14-5)13-9(16)7-3-6(12)4-15(7)2/h3-4H,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 299.74 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).