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

C20H17NO3S — CID 7793722

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H17NO3S/c1-23-18-9-5-6-15(12-18)10-11-19(22)24-13-17-14-25-20(21-17)16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b11-10+
InChIKeyDNGDWIKUBACEMO-ZHACJKMWSA-N
MW351.43 g/mol
LogP4.58
Rot. Bonds6

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

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7793722) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7793722
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C20H17NO3S/c1-23-18-9-5-6-15(12-18)10-11-19(22)24-13-17-14-25-20(21-17)16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b11-10+
InChIKeyDNGDWIKUBACEMO-ZHACJKMWSA-N
XLogP4.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.58
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

(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070520
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
(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
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7904987
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7776653
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 134039416

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7793722) is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is DNGDWIKUBACEMO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-23-18-9-5-6-15(12-18)10-11-19(22)24-13-17-14-25-20(21-17)16-7-3-2-4-8-16/h2-12,14H,13H2,1H3/b11-10+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 351.43 g/mol, XLogP of 4.58, 6 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-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7793722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).