(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one

C17H13NO4S — CID 108936962

IUPAC(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H13NO4S/c19-17-12(18-16(22-17)15-3-1-8-23-15)9-11-4-5-13-14(10-11)21-7-2-6-20-13/h1,3-5,8-10H,2,6-7H2/b12-9+
InChIKeyXXIWDPXUPSROOM-FMIVXFBMSA-N
MW327.36 g/mol
LogP3.25
Rot. Bonds2

About (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 108936962) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID108936962
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C/c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H13NO4S/c19-17-12(18-16(22-17)15-3-1-8-23-15)9-11-4-5-13-14(10-11)21-7-2-6-20-13/h1,3-5,8-10H,2,6-7H2/b12-9+
InChIKeyXXIWDPXUPSROOM-FMIVXFBMSA-N
XLogP3.25
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.25
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

(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936982
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4Z)-2-(1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 7779189
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2,6-dimethoxyphenyl)-1,3-oxazol-5-one
CID 108936606
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-pyridin-4-yl-1,3-oxazol-5-one
CID 18527679
4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2031253
(4Z)-4-[(5-fluoro-3-pyridinyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 58533671

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one (CID 108936962) is (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C/c1ccc2c(c1)OCCCO2.
What is the InChIKey of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is XXIWDPXUPSROOM-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-17-12(18-16(22-17)15-3-1-8-23-15)9-11-4-5-13-14(10-11)21-7-2-6-20-13/h1,3-5,8-10H,2,6-7H2/b12-9+.
What are the key properties of (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one?
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 327.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 108936962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).