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

C12H11Cl2N3O3S — CID 79397625

IUPAC5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O
InChIInChI=1S/C12H11Cl2N3O3S/c1-5-8(12(19)20)11(21-15-5)17(3)10(18)7-4-6(13)9(14)16(7)2/h4H,1-3H3,(H,19,20)
InChIKeyQRTWJBWRXGXQBH-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.07
Rot. Bonds3

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

5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397625) has the molecular formula C12H11Cl2N3O3S and a molecular weight of 348.21 g/mol. Its IUPAC name is 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397625
Molecular FormulaC12H11Cl2N3O3S
Molecular Weight348.21 g/mol
Exact Mass346.99
IUPAC Name5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O
InChIInChI=1S/C12H11Cl2N3O3S/c1-5-8(12(19)20)11(21-15-5)17(3)10(18)7-4-6(13)9(14)16(7)2/h4H,1-3H3,(H,19,20)
InChIKeyQRTWJBWRXGXQBH-UHFFFAOYSA-N
XLogP3.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
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)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397625) is 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2cc(Cl)c(Cl)n2C)c1C(=O)O.
What is the InChIKey of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is QRTWJBWRXGXQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O3S/c1-5-8(12(19)20)11(21-15-5)17(3)10(18)7-4-6(13)9(14)16(7)2/h4H,1-3H3,(H,19,20).
What are the key properties of 5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4,5-dichloro-1-methylpyrrole-2-carbonyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 348.21 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 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)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).