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

C11H14N4O4S2 — CID 79398082

IUPAC5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)c1
InChIInChI=1S/C11H14N4O4S2/c1-4-15-5-8(12-6-15)21(18,19)14(3)10-9(11(16)17)7(2)13-20-10/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyBICCPXUIJRBRTJ-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.19
Rot. Bonds5

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

5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79398082) has the molecular formula C11H14N4O4S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79398082
Molecular FormulaC11H14N4O4S2
Molecular Weight330.39 g/mol
Exact Mass330.05
IUPAC Name5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)c1
InChIInChI=1S/C11H14N4O4S2/c1-4-15-5-8(12-6-15)21(18,19)14(3)10-9(11(16)17)7(2)13-20-10/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyBICCPXUIJRBRTJ-UHFFFAOYSA-N
XLogP1.19
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79398082) is 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is CCn1cnc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)c1.
What is the InChIKey of 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is BICCPXUIJRBRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S2/c1-4-15-5-8(12-6-15)21(18,19)14(3)10-9(11(16)17)7(2)13-20-10/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 330.39 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylimidazol-4-yl)sulfonyl-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79398082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).