(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one

C19H14O4S — CID 71193519

IUPAC(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S)C=C1O
InChIInChI=1S/C19H14O4S/c20-14-7-5-11(9-16(14)22)19(13-3-1-2-4-18(13)24)12-6-8-15(21)17(23)10-12/h1-10,20,22-24H/b19-12-
InChIKeyNPJLCOFIGBNILO-UNOMPAQXSA-N
MW338.38 g/mol
LogP3.77
Rot. Bonds2

About (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one

(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 71193519) has the molecular formula C19H14O4S and a molecular weight of 338.38 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
PubChem CID71193519
Molecular FormulaC19H14O4S
Molecular Weight338.38 g/mol
Exact Mass338.06
IUPAC Name(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one
SMILESO=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S)C=C1O
InChIInChI=1S/C19H14O4S/c20-14-7-5-11(9-16(14)22)19(13-3-1-2-4-18(13)24)12-6-8-15(21)17(23)10-12/h1-10,20,22-24H/b19-12-
InChIKeyNPJLCOFIGBNILO-UNOMPAQXSA-N
XLogP3.77
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(4-hydroxy-3-methylphenyl)-(2-hydroxysulfanylphenyl)methylidene]-2-methylcyclohexa-2,5-dien-1-one
CID 143920557
2-hydroxy-4-[(3-oxido-4-oxocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]phenolate
CID 119078164
2-[(E)-(3-chloro-4-methylphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 59075360
4-[bis[3-(chloromethyl)-4-hydroxyphenyl]methylidene]-2-(chloromethyl)cyclohexa-2,5-dien-1-one
CID 139600127
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
benzene;3,4-dihydroxybenzoic acid
CID 175073097
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
(4Z)-2-methyl-4-[naphthalen-1-yl(phenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 134936561
dicalcium;bis(5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid);5-[(3-carboxylato-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate
CID 170844716
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
2-sulfanylbenzoic acid
CID 5443
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one (CID 71193519) is (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one is O=C1C=C/C(=C(\c2ccc(O)c(O)c2)c2ccccc2S)C=C1O.
What is the InChIKey of (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is NPJLCOFIGBNILO-UNOMPAQXSA-N. The full InChI is InChI=1S/C19H14O4S/c20-14-7-5-11(9-16(14)22)19(13-3-1-2-4-18(13)24)12-6-8-15(21)17(23)10-12/h1-10,20,22-24H/b19-12-.
What are the key properties of (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one?
(4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 338.38 g/mol, XLogP of 3.77, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dihydroxyphenyl)-(2-sulfanylphenyl)methylidene]-2-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71193519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).