(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

C22H21NO4S — CID 7253477

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H21NO4S/c1-3-26-19-11-9-16(13-20(19)25-2)10-12-21(24)27-14-18-15-28-22(23-18)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3/b12-10+
InChIKeyJJWHCJGLENQSMH-ZRDIBKRKSA-N
MW395.48 g/mol
LogP4.97
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7253477) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7253477
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H21NO4S/c1-3-26-19-11-9-16(13-20(19)25-2)10-12-21(24)27-14-18-15-28-22(23-18)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3/b12-10+
InChIKeyJJWHCJGLENQSMH-ZRDIBKRKSA-N
XLogP4.97
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675129
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577217
4-ethoxy-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 86915402
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate (CID 7253477) is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)cc1OC.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JJWHCJGLENQSMH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-26-19-11-9-16(13-20(19)25-2)10-12-21(24)27-14-18-15-28-22(23-18)17-7-5-4-6-8-17/h4-13,15H,3,14H2,1-2H3/b12-10+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 395.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7253477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).