ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate

C20H21N3O3S — CID 3274931

IUPACethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(N)=O)c(C)n2Cc2cccc(C)c2)cs1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)19-22-16(11-27-19)17-9-15(18(21)24)13(3)23(17)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H2,21,24)
InChIKeyCNZQPEDLZYWZOB-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate (PubChem CID 3274931) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
PubChem CID3274931
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(N)=O)c(C)n2Cc2cccc(C)c2)cs1
InChIInChI=1S/C20H21N3O3S/c1-4-26-20(25)19-22-16(11-27-19)17-9-15(18(21)24)13(3)23(17)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H2,21,24)
InChIKeyCNZQPEDLZYWZOB-UHFFFAOYSA-N
XLogP3.55
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

1-benzyl-2-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]pyrrole-3-carboxamide
CID 4598977
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733
1-[(2,6-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848725
ethyl 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-4-(prop-2-enylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3705176
2-methyl-5-(2-methyl-1,3-thiazol-4-yl)-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3847884
2-methyl-1-[(3-methylphenyl)methyl]-5-naphthalen-2-ylpyrrole-3-carboxamide
CID 5168466
2-methyl-1-[(3-methylphenyl)methyl]-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrole-3-carboxamide
CID 3851003
ethyl 4-[5-methyl-1-(2-methylpropyl)-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 3676562
5-[2-(ethylamino)-1,3-thiazol-4-yl]-1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 134082220
5-(2-anilino-1,3-thiazol-4-yl)-2-methyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 134082228
ethyl 4-[1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4-(2-methylpropylcarbamoyl)pyrrol-2-yl]-1,3-thiazole-2-carboxylate
CID 4204599
1-(furan-2-ylmethyl)-2-methyl-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3844613

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate (CID 3274931) is ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(N)=O)c(C)n2Cc2cccc(C)c2)cs1.
What is the InChIKey of ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is CNZQPEDLZYWZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-26-20(25)19-22-16(11-27-19)17-9-15(18(21)24)13(3)23(17)10-14-7-5-6-12(2)8-14/h5-9,11H,4,10H2,1-3H3,(H2,21,24).
What are the key properties of ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-carbamoyl-5-methyl-1-[(3-methylphenyl)methyl]pyrrol-2-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 3274931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).