(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

C17H15NO4S — CID 18074330

IUPAC(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1OC
InChIInChI=1S/C17H15NO4S/c1-10-7-8-14(23-10)16-18-12(17(19)22-16)9-11-5-4-6-13(20-2)15(11)21-3/h4-9H,1-3H3/b12-9-
InChIKeyQVQCNEFKGOMSGV-XFXZXTDPSA-N
MW329.38 g/mol
LogP3.42
Rot. Bonds4

About (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one

(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (PubChem CID 18074330) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
PubChem CID18074330
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1OC
InChIInChI=1S/C17H15NO4S/c1-10-7-8-14(23-10)16-18-12(17(19)22-16)9-11-5-4-6-13(20-2)15(11)21-3/h4-9H,1-3H3/b12-9-
InChIKeyQVQCNEFKGOMSGV-XFXZXTDPSA-N
XLogP3.42
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.42
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

(4Z)-2-(5-methylthiophen-2-yl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 18074329
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 797131
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(3-iodophenyl)-1,3-oxazol-5-one
CID 1354608
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2687109
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 97353715
(4Z)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 35865177
(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2687087
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253
2-(4-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5180948

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one (CID 18074330) is (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is COc1cccc(/C=C2\N=C(c3ccc(C)s3)OC2=O)c1OC.
What is the InChIKey of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
The InChIKey is QVQCNEFKGOMSGV-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-10-7-8-14(23-10)16-18-12(17(19)22-16)9-11-5-4-6-13(20-2)15(11)21-3/h4-9H,1-3H3/b12-9-.
What are the key properties of (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one?
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one has a molecular weight of 329.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one is sourced from PubChem (CID 18074330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).