3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide

C15H15NO5S2 — CID 163168107

IUPAC3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
SMILESO=C(O)C(C(=O)C=Cc1cccc([NH+]([O-])O)c1)=C1SCCCS1
InChIInChI=1S/C15H15NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9,16,20H,2,7-8H2,(H,18,19)
InChIKeyUGHHGERGTLPHAK-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.84
Rot. Bonds5

About 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide

3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide (PubChem CID 163168107) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
PubChem CID163168107
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
SMILESO=C(O)C(C(=O)C=Cc1cccc([NH+]([O-])O)c1)=C1SCCCS1
InChIInChI=1S/C15H15NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9,16,20H,2,7-8H2,(H,18,19)
InChIKeyUGHHGERGTLPHAK-UHFFFAOYSA-N
XLogP1.84
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
CID 71676144
2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-3-oxopent-4-enoic acid
CID 72771340
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-2-(1,3-dithiepan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6247016
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-thiophen-2-ylpent-4-enoic acid
CID 6012888
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 15112298
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(Z,2Z)-2-[(4R)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 93003216
(E,2E)-2-[(4S)-4-methyl-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enoic acid
CID 7476766

Frequently Asked Questions

What is the IUPAC name of 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide (CID 163168107) is 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide is O=C(O)C(C(=O)C=Cc1cccc([NH+]([O-])O)c1)=C1SCCCS1.
What is the InChIKey of 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide?
The InChIKey is UGHHGERGTLPHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c17-12(13(14(18)19)15-22-7-2-8-23-15)6-5-10-3-1-4-11(9-10)16(20)21/h1,3-6,9,16,20H,2,7-8H2,(H,18,19).
What are the key properties of 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide?
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide has a molecular weight of 353.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163168107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).