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

C10H12N4O4S2 — CID 79402573

IUPAC3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1
InChIInChI=1S/C10H12N4O4S2/c1-5-8(10(15)16)9(19-13-5)14(3)20(17,18)7-4-11-6(2)12-7/h4H,1-3H3,(H,11,12)(H,15,16)
InChIKeyINNKNXXNNAJIBJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.01
Rot. Bonds4

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

3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 79402573) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID79402573
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC Name3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1
InChIInChI=1S/C10H12N4O4S2/c1-5-8(10(15)16)9(19-13-5)14(3)20(17,18)7-4-11-6(2)12-7/h4H,1-3H3,(H,11,12)(H,15,16)
InChIKeyINNKNXXNNAJIBJ-UHFFFAOYSA-N
XLogP1.01
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid (CID 79402573) is 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid is Cc1ncc(S(=O)(=O)N(C)c2snc(C)c2C(=O)O)[nH]1.
What is the InChIKey of 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is INNKNXXNNAJIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-5-8(10(15)16)9(19-13-5)14(3)20(17,18)7-4-11-6(2)12-7/h4H,1-3H3,(H,11,12)(H,15,16).
What are the key properties of 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[methyl-[(2-methyl-1H-imidazol-5-yl)sulfonyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).