ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate

C23H27N3O4S — CID 58740310

IUPACethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H27N3O4S/c1-5-7-12-24-21(27)18-13-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)16-8-10-17(29-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,27)
InChIKeyJDGPQFDWWPXTQJ-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.62
Rot. Bonds9

About ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 58740310) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID58740310
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C23H27N3O4S/c1-5-7-12-24-21(27)18-13-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)16-8-10-17(29-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,27)
InChIKeyJDGPQFDWWPXTQJ-UHFFFAOYSA-N
XLogP4.62
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
ethyl 4-[4-(butylcarbamoyl)-5-methyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5010949
ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705176
N-butyl-1-[2-(4-methoxyphenyl)ethyl]-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3811364
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
N-butyl-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 3728415
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3557920
N-butyl-1-(2-methoxyethyl)-2-methyl-5-[2-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 3680245
1-(4-methoxyphenyl)-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-yl)pyrrole-3-carboxamide
CID 58740420
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-1-(cyclohexylmethyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4983882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 58740310) is ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCCCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is JDGPQFDWWPXTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-5-7-12-24-21(27)18-13-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)16-8-10-17(29-4)11-9-16/h8-11,13-14H,5-7,12H2,1-4H3,(H,24,27).
What are the key properties of ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 58740310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).