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

C12H13N3O3S — CID 60869390

IUPAC5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cccc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-3-15-6-4-5-8(15)10(16)13-11-9(12(17)18)7(2)14-19-11/h4-6H,3H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyUXVNESJGQUBCNG-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.22
Rot. Bonds4

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

5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869390) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869390
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cccc1C(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C12H13N3O3S/c1-3-15-6-4-5-8(15)10(16)13-11-9(12(17)18)7(2)14-19-11/h4-6H,3H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyUXVNESJGQUBCNG-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869390) is 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCn1cccc1C(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is UXVNESJGQUBCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-15-6-4-5-8(15)10(16)13-11-9(12(17)18)7(2)14-19-11/h4-6H,3H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrole-2-carbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).