ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

C23H25N3O4S — CID 3705176

IUPACethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESC=CCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25N3O4S/c1-5-11-24-21(27)18-12-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)13-16-7-9-17(29-4)10-8-16/h5,7-10,12,14H,1,6,11,13H2,2-4H3,(H,24,27)
InChIKeyQTCFOYYXSARSNH-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.07
Rot. Bonds9

About ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 3705176) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID3705176
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESC=CCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H25N3O4S/c1-5-11-24-21(27)18-12-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)13-16-7-9-17(29-4)10-8-16/h5,7-10,12,14H,1,6,11,13H2,2-4H3,(H,24,27)
InChIKeyQTCFOYYXSARSNH-UHFFFAOYSA-N
XLogP4.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-ethyl-4-pyridinyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methyl-N-prop-2-enylpyrrole-3-carboxamide
CID 3611364
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(oxolan-2-ylmethylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4995731
ethyl 4-[4-(butylcarbamoyl)-1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 58740310
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3274931
2-methyl-1-(2-methylpropyl)-5-(2-methyl-1,3-thiazol-4-yl)-N-prop-2-enylpyrrole-3-carboxamide
CID 3870206
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-(2-ethylhexyl)-1-[(4-methoxyphenyl)methyl]-5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
CID 3842235
ethyl 4-[1-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylcarbamoyl)-5-methylpyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 5131138
N-[2-(cyclohexen-1-yl)ethyl]-5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3867094
5-[2-[(4-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 3809856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 3705176) is ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is C=CCNC(=O)c1cc(-c2csc(C(=O)OCC)n2)n(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is QTCFOYYXSARSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-5-11-24-21(27)18-12-20(19-14-31-22(25-19)23(28)30-6-2)26(15(18)3)13-16-7-9-17(29-4)10-8-16/h5,7-10,12,14H,1,6,11,13H2,2-4H3,(H,24,27).
What are the key properties of ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 3705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).