3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one

C14H9NO3S — CID 135408470

IUPAC3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1cccs1
InChIInChI=1S/C14H9NO3S/c16-11(13-6-3-7-19-13)8-10-14(17)18-12-5-2-1-4-9(12)15-10/h1-8,16H/b11-8-
InChIKeyYABOBRUKPZBOGM-FLIBITNWSA-N
MW271.30 g/mol
LogP3.31
Rot. Bonds2

About 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one (PubChem CID 135408470) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
PubChem CID135408470
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1/C=C(\O)c1cccs1
InChIInChI=1S/C14H9NO3S/c16-11(13-6-3-7-19-13)8-10-14(17)18-12-5-2-1-4-9(12)15-10/h1-8,16H/b11-8-
InChIKeyYABOBRUKPZBOGM-FLIBITNWSA-N
XLogP3.31
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-1,4-benzoxazin-2-one
CID 135451187
3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
CID 135447246
3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 135408468
3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
CID 139202972
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
(Z)-2-(1H-benzimidazol-2-yl)-1-thiophen-2-ylethenol
CID 135546030
2-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-1,3-benzoxazole
CID 9038828
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
[4-(thiophene-2-carbonylamino)phenyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 36668662
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
2-imidazo[1,2-c]quinazolin-5-yl-1-thiophen-2-ylethenol
CID 136503517
6-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1-methyl-8H-pteridine-2,4,7-trione
CID 137200096

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one (CID 135408470) is 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1/C=C(\O)c1cccs1.
What is the InChIKey of 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one?
The InChIKey is YABOBRUKPZBOGM-FLIBITNWSA-N. The full InChI is InChI=1S/C14H9NO3S/c16-11(13-6-3-7-19-13)8-10-14(17)18-12-5-2-1-4-9(12)15-10/h1-8,16H/b11-8-.
What are the key properties of 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one has a molecular weight of 271.30 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135408470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).