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

C13H14ClN3O3S — CID 60869773

IUPAC5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-3-4-17-6-8(14)5-9(17)11(18)15-12-10(13(19)20)7(2)16-21-12/h5-6H,3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyPLYLDHFWUQSZCJ-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.27
Rot. Bonds5

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

5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869773) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869773
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-3-4-17-6-8(14)5-9(17)11(18)15-12-10(13(19)20)7(2)16-21-12/h5-6H,3-4H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyPLYLDHFWUQSZCJ-UHFFFAOYSA-N
XLogP3.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.27
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-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869773) is 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCCn1cc(Cl)cc1C(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is PLYLDHFWUQSZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-3-4-17-6-8(14)5-9(17)11(18)15-12-10(13(19)20)7(2)16-21-12/h5-6H,3-4H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 327.79 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).