(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C17H13NO3S — CID 9313076

IUPAC(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C=C1\N=C(c2cccs2)OC1=O
InChIInChI=1S/C17H13NO3S/c1-20-14-9-3-2-6-12(14)7-4-8-13-17(19)21-16(18-13)15-10-5-11-22-15/h2-11H,1H3/b7-4+,13-8-
InChIKeyODUODMLPNBUSBI-XOHVCTMJSA-N
MW311.36 g/mol
LogP3.66
Rot. Bonds4

About (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 9313076) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID9313076
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Name(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccccc1/C=C/C=C1\N=C(c2cccs2)OC1=O
InChIInChI=1S/C17H13NO3S/c1-20-14-9-3-2-6-12(14)7-4-8-13-17(19)21-16(18-13)15-10-5-11-22-15/h2-11H,1H3/b7-4+,13-8-
InChIKeyODUODMLPNBUSBI-XOHVCTMJSA-N
XLogP3.66
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.66
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

(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6001448
4-but-2-enylidene-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3433110
2-(3,5-dimethoxyphenyl)-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 5093002
2-(2-chlorophenyl)-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 3970838
(4E)-2-(3-bromophenyl)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 6990803
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
4-[3-(2-methoxyphenyl)prop-2-enylidene]-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-oxazol-5-one
CID 5017999
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-[(2,3-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 931033
[2-methoxy-4-[(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] benzoate
CID 3513538
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 9313076) is (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1ccccc1/C=C/C=C1\N=C(c2cccs2)OC1=O.
What is the InChIKey of (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is ODUODMLPNBUSBI-XOHVCTMJSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-20-14-9-3-2-6-12(14)7-4-8-13-17(19)21-16(18-13)15-10-5-11-22-15/h2-11H,1H3/b7-4+,13-8-.
What are the key properties of (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 311.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 9313076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).