(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C18H13NO4S — CID 17460455

IUPAC(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc2c(c1)OCC(/C=C1\N=C(c3cccs3)OC1=O)=C2
InChIInChI=1S/C18H13NO4S/c1-21-13-5-4-12-7-11(10-22-15(12)9-13)8-14-18(20)23-17(19-14)16-3-2-6-24-16/h2-9H,10H2,1H3/b14-8-
InChIKeyXJDGGCQZXYWPBE-ZSOIEALJSA-N
MW339.37 g/mol
LogP3.42
Rot. Bonds3

About (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 17460455) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID17460455
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESCOc1ccc2c(c1)OCC(/C=C1\N=C(c3cccs3)OC1=O)=C2
InChIInChI=1S/C18H13NO4S/c1-21-13-5-4-12-7-11(10-22-15(12)9-13)8-14-18(20)23-17(19-14)16-3-2-6-24-16/h2-9H,10H2,1H3/b14-8-
InChIKeyXJDGGCQZXYWPBE-ZSOIEALJSA-N
XLogP3.42
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
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)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 24604452
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2362358
methanol;(4E)-4-[(3-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 159912770
2-thiophen-2-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3441442
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
(5Z)-5-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17479121
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 791217
(4Z)-4-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313076

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 17460455) is (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is COc1ccc2c(c1)OCC(/C=C1\N=C(c3cccs3)OC1=O)=C2.
What is the InChIKey of (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is XJDGGCQZXYWPBE-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-21-13-5-4-12-7-11(10-22-15(12)9-13)8-14-18(20)23-17(19-14)16-3-2-6-24-16/h2-9H,10H2,1H3/b14-8-.
What are the key properties of (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 339.37 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(7-methoxy-2H-chromen-3-yl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 17460455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).