(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

C17H13NO2S2 — CID 2362633

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13NO2S2/c19-16(9-8-15-7-4-10-21-15)20-11-14-12-22-17(18-14)13-5-2-1-3-6-13/h1-10,12H,11H2/b9-8+
InChIKeyYGBUCNGBBHKBNH-CMDGGOBGSA-N
MW327.43 g/mol
LogP4.63
Rot. Bonds5

About (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2362633) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2362633
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13NO2S2/c19-16(9-8-15-7-4-10-21-15)20-11-14-12-22-17(18-14)13-5-2-1-3-6-13/h1-10,12H,11H2/b9-8+
InChIKeyYGBUCNGBBHKBNH-CMDGGOBGSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
(2-Phenyl-1,3-thiazol-4-yl)methyl thiophene-2-carboxylate
CID 2115030
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-methylthiophene-2-carboxylate
CID 2997521
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
Benzyl 2-phenylthiazole-4-carboxylate
CID 8278199
Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 2744219
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
Ethyl 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 2743947
Ethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 10036966
Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate
CID 53407520
Methyl 2-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 70700711
Ethyl 2-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 2739456

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate (CID 2362633) is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is YGBUCNGBBHKBNH-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13NO2S2/c19-16(9-8-15-7-4-10-21-15)20-11-14-12-22-17(18-14)13-5-2-1-3-6-13/h1-10,12H,11H2/b9-8+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 327.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2362633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).