2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C17H15NO5S — CID 3441442

IUPAC2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cccs3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C17H15NO5S/c1-20-12-8-10(9-13(21-2)15(12)22-3)7-11-17(19)23-16(18-11)14-5-4-6-24-14/h4-9H,1-3H3
InChIKeyLLWKDYOUGMUTCP-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.12
Rot. Bonds5

About 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3441442) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3441442
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3cccs3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C17H15NO5S/c1-20-12-8-10(9-13(21-2)15(12)22-3)7-11-17(19)23-16(18-11)14-5-4-6-24-14/h4-9H,1-3H3
InChIKeyLLWKDYOUGMUTCP-UHFFFAOYSA-N
XLogP3.12
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
[2,6-dimethoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] propanoate
CID 1098975
(4Z)-4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2191647
[2-bromo-6-methoxy-4-[(Z)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] methanesulfonate
CID 2182014
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2203969
(4Z)-2-(5-methylthiophen-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18074329
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3341404
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
[2-methoxy-4-[(E)-(5-oxo-2-thiophen-2-yl-1,3-oxazol-4-ylidene)methyl]phenyl] 2-methylpropanoate
CID 1012458
(4Z)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 993914

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3441442) is 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3cccs3)OC2=O)cc(OC)c1OC.
What is the InChIKey of 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LLWKDYOUGMUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-20-12-8-10(9-13(21-2)15(12)22-3)7-11-17(19)23-16(18-11)14-5-4-6-24-14/h4-9H,1-3H3.
What are the key properties of 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 345.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).