[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate

C27H22ClNO4S — CID 16509905

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C(=C/c3ccccc3)c3ccc(Cl)cc3)cs2)c1OC
InChIInChI=1S/C27H22ClNO4S/c1-31-24-10-6-9-22(25(24)32-2)26-29-21(17-34-26)16-33-27(30)23(15-18-7-4-3-5-8-18)19-11-13-20(28)14-12-19/h3-15,17H,16H2,1-2H3/b23-15+
InChIKeyITZLBHQMROIDSF-HZHRSRAPSA-N
MW492.00 g/mol
LogP6.76
Rot. Bonds8

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (PubChem CID 16509905) has the molecular formula C27H22ClNO4S and a molecular weight of 492.00 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
PubChem CID16509905
Molecular FormulaC27H22ClNO4S
Molecular Weight492.00 g/mol
Exact Mass491.10
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
SMILESCOc1cccc(-c2nc(COC(=O)/C(=C/c3ccccc3)c3ccc(Cl)cc3)cs2)c1OC
InChIInChI=1S/C27H22ClNO4S/c1-31-24-10-6-9-22(25(24)32-2)26-29-21(17-34-26)16-33-27(30)23(15-18-7-4-3-5-8-18)19-11-13-20(28)14-12-19/h3-15,17H,16H2,1-2H3/b23-15+
InChIKeyITZLBHQMROIDSF-HZHRSRAPSA-N
XLogP6.76
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306942
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 1-phenylcyclopentane-1-carboxylate
CID 8611711
(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 9271617
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850382
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 31273909
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2H-chromene-3-carboxylate
CID 8747046
4-[(2,5-dichlorophenoxy)methyl]-2-(2,3-dimethoxyphenyl)-1,3-thiazole
CID 7431881

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate (CID 16509905) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is COc1cccc(-c2nc(COC(=O)/C(=C/c3ccccc3)c3ccc(Cl)cc3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
The InChIKey is ITZLBHQMROIDSF-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H22ClNO4S/c1-31-24-10-6-9-22(25(24)32-2)26-29-21(17-34-26)16-33-27(30)23(15-18-7-4-3-5-8-18)19-11-13-20(28)14-12-19/h3-15,17H,16H2,1-2H3/b23-15+.
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate has a molecular weight of 492.00 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 16509905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).