5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

C11H12N4O3S — CID 60869179

IUPAC5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCn2ccnc2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7-9(11(17)18)10(19-14-7)13-8(16)2-4-15-5-3-12-6-15/h3,5-6H,2,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyKJMWXZWTMYTTBG-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.38
Rot. Bonds5

About 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60869179) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60869179
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCn2ccnc2)c1C(=O)O
InChIInChI=1S/C11H12N4O3S/c1-7-9(11(17)18)10(19-14-7)13-8(16)2-4-15-5-3-12-6-15/h3,5-6H,2,4H2,1H3,(H,13,16)(H,17,18)
InChIKeyKJMWXZWTMYTTBG-UHFFFAOYSA-N
XLogP1.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Imidazol-1-ylpiperidin-1-yl)-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 53613044
5-(3-Imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 149991299
[4-[(1-Methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 53608571
3-Methyl-5-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60869577
5-[(1,2-Dimethylimidazol-4-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 62062610
5-[(1-Ethyl-2-methylimidazol-4-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 62064786
3-Methyl-5-[(1-methylimidazol-4-yl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 62373942
5-(1H-imidazole-5-carbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 65939541
Ethyl 3-methyl-5-[(1-methylimidazol-2-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79363731
Ethyl 5-(2-imidazol-1-ylethylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79363897
Ethyl 3-methyl-5-[2-(1-methylimidazol-2-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 79364249
Ethyl 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79364251

Frequently Asked Questions

What is the IUPAC name of 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60869179) is 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCn2ccnc2)c1C(=O)O.
What is the InChIKey of 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is KJMWXZWTMYTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-9(11(17)18)10(19-14-7)13-8(16)2-4-15-5-3-12-6-15/h3,5-6H,2,4H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-imidazol-1-ylpropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60869179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).