methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C13H13N3O4S — CID 39149048

IUPACmethyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C
InChIInChI=1S/C13H13N3O4S/c1-8-11(12(19)20-2)21-13(14-8)15-10(18)6-16-5-3-4-9(16)7-17/h3-5,7H,6H2,1-2H3,(H,14,15,18)
InChIKeyZQFXEFKIUJZEOT-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 39149048) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID39149048
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Namemethyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C
InChIInChI=1S/C13H13N3O4S/c1-8-11(12(19)20-2)21-13(14-8)15-10(18)6-16-5-3-4-9(16)7-17/h3-5,7H,6H2,1-2H3,(H,14,15,18)
InChIKeyZQFXEFKIUJZEOT-UHFFFAOYSA-N
XLogP1.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 39149038
N-(3,5-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821989
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3582528
ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 39149039
methyl 4-methyl-2-(4-phenylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 17218045
methyl 4-methyl-2-[(2-phenoxyacetyl)amino]-1,3-thiazole-5-carboxylate
CID 647925
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 2-[[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7746549
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 39149048) is methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)Cn2cccc2C=O)nc1C.
What is the InChIKey of methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ZQFXEFKIUJZEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-11(12(19)20-2)21-13(14-8)15-10(18)6-16-5-3-4-9(16)7-17/h3-5,7H,6H2,1-2H3,(H,14,15,18).
What are the key properties of methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39149048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).