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

C20H14N2O2S2 — CID 7904987

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H14N2O2S2/c23-19(11-10-18-22-16-8-4-5-9-17(16)26-18)24-12-15-13-25-20(21-15)14-6-2-1-3-7-14/h1-11,13H,12H2/b11-10+
InChIKeyXPZBSNZAPBSYKZ-ZHACJKMWSA-N
MW378.48 g/mol
LogP5.18
Rot. Bonds5

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

(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7904987) has the molecular formula C20H14N2O2S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7904987
Molecular FormulaC20H14N2O2S2
Molecular Weight378.48 g/mol
Exact Mass378.05
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C20H14N2O2S2/c23-19(11-10-18-22-16-8-4-5-9-17(16)26-18)24-12-15-13-25-20(21-15)14-6-2-1-3-7-14/h1-11,13H,12H2/b11-10+
InChIKeyXPZBSNZAPBSYKZ-ZHACJKMWSA-N
XLogP5.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.18
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-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738802
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253477
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3907572
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7904987) is (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XPZBSNZAPBSYKZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14N2O2S2/c23-19(11-10-18-22-16-8-4-5-9-17(16)26-18)24-12-15-13-25-20(21-15)14-6-2-1-3-7-14/h1-11,13H,12H2/b11-10+.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 378.48 g/mol, XLogP of 5.18, 5 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-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7904987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).