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

C12H14N4O3S — CID 79402000

IUPAC5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-10(12(18)19)11(20-14-8)15(2)9(17)3-5-16-6-4-13-7-16/h4,6-7H,3,5H2,1-2H3,(H,18,19)
InChIKeyZRYSGCQEDCKCNR-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.40
Rot. Bonds5

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

5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402000) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402000
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-10(12(18)19)11(20-14-8)15(2)9(17)3-5-16-6-4-13-7-16/h4,6-7H,3,5H2,1-2H3,(H,18,19)
InChIKeyZRYSGCQEDCKCNR-UHFFFAOYSA-N
XLogP1.40
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402000) is 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCn2ccnc2)c1C(=O)O.
What is the InChIKey of 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZRYSGCQEDCKCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-10(12(18)19)11(20-14-8)15(2)9(17)3-5-16-6-4-13-7-16/h4,6-7H,3,5H2,1-2H3,(H,18,19).
What are the key properties of 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-imidazol-1-ylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).