(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid

C16H11NO4S — CID 25030051

IUPAC(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(/C=C2\Oc3ccccc3NC2=O)c1
InChIInChI=1S/C16H11NO4S/c18-15(19)6-5-10-7-11(22-9-10)8-14-16(20)17-12-3-1-2-4-13(12)21-14/h1-9H,(H,17,20)(H,18,19)/b6-5+,14-8-
InChIKeyRPCYYCWGGDFVJJ-PPHRNLEOSA-N
MW313.33 g/mol
LogP3.22
Rot. Bonds3

About (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 25030051) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID25030051
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(/C=C2\Oc3ccccc3NC2=O)c1
InChIInChI=1S/C16H11NO4S/c18-15(19)6-5-10-7-11(22-9-10)8-14-16(20)17-12-3-1-2-4-13(12)21-14/h1-9H,(H,17,20)(H,18,19)/b6-5+,14-8-
InChIKeyRPCYYCWGGDFVJJ-PPHRNLEOSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (E)-3-[5-[(E)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoate
CID 25029337
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]furan-2-yl]prop-2-enoic acid
CID 25030054
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
CID 139665515
(E)-3-[5-[(Z)-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-ylidene]methyl]thiophen-3-yl]prop-2-enoic acid
CID 143664939
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 25027534
(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
CID 28862933
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid (CID 25030051) is (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(/C=C2\Oc3ccccc3NC2=O)c1.
What is the InChIKey of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is RPCYYCWGGDFVJJ-PPHRNLEOSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-15(19)6-5-10-7-11(22-9-10)8-14-16(20)17-12-3-1-2-4-13(12)21-14/h1-9H,(H,17,20)(H,18,19)/b6-5+,14-8-.
What are the key properties of (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 313.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 25030051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).