5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C11H14N4O4S2 — CID 79397938

IUPAC5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1
InChIInChI=1S/C11H14N4O4S2/c1-4-7-12-5-8(13-7)21(18,19)15(3)10-9(11(16)17)6(2)14-20-10/h5H,4H2,1-3H3,(H,12,13)(H,16,17)
InChIKeyXWYBJRYYLTZDQN-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.26
Rot. Bonds5

About 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397938) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397938
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1
InChIInChI=1S/C11H14N4O4S2/c1-4-7-12-5-8(13-7)21(18,19)15(3)10-9(11(16)17)6(2)14-20-10/h5H,4H2,1-3H3,(H,12,13)(H,16,17)
InChIKeyXWYBJRYYLTZDQN-UHFFFAOYSA-N
XLogP1.26
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397938) is 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1.
What is the InChIKey of 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is XWYBJRYYLTZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-4-7-12-5-8(13-7)21(18,19)15(3)10-9(11(16)17)6(2)14-20-10/h5H,4H2,1-3H3,(H,12,13)(H,16,17).
What are the key properties of 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-1H-imidazol-5-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).