ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate

C17H15NO2S2 — CID 67071923

IUPACethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2scc(C)c2-c2ccccc2)n1
InChIInChI=1S/C17H15NO2S2/c1-3-20-17(19)13-10-22-16(18-13)15-14(11(2)9-21-15)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyPBGPHKIVEMKMTO-UHFFFAOYSA-N
MW329.45 g/mol
LogP5.02
Rot. Bonds4

About ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 67071923) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID67071923
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Nameethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2scc(C)c2-c2ccccc2)n1
InChIInChI=1S/C17H15NO2S2/c1-3-20-17(19)13-10-22-16(18-13)15-14(11(2)9-21-15)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3
InChIKeyPBGPHKIVEMKMTO-UHFFFAOYSA-N
XLogP5.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
ethyl 2-(5-methyl-1,4-diphenylimidazol-2-yl)-1,3-thiazole-4-carboxylate
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ethyl 2-[2-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 58924938
ethyl 2-[3-[(N-methylanilino)methyl]phenyl]-1,3-thiazole-4-carboxylate
CID 52904897
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CID 104822748
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55393123
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
ethyl 2-(1-methylindol-2-yl)-1,3-thiazole-4-carboxylate
CID 131875535
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate (CID 67071923) is ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2scc(C)c2-c2ccccc2)n1.
What is the InChIKey of ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is PBGPHKIVEMKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c1-3-20-17(19)13-10-22-16(18-13)15-14(11(2)9-21-15)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 329.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-3-phenylthiophen-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67071923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).