(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid

C24H15NO2S2 — CID 177389187

IUPAC(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2ccc(C=C3Sc4ccccc4S3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H15NO2S2/c25-15-20(24(26)27)13-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-23-28-21-3-1-2-4-22(21)29-23/h1-14H,(H,26,27)/b20-13-
InChIKeyIREZWVDHRPFKAO-MOSHPQCFSA-N
MW413.52 g/mol
LogP6.54
Rot. Bonds4

About (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 177389187) has the molecular formula C24H15NO2S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID177389187
Molecular FormulaC24H15NO2S2
Molecular Weight413.52 g/mol
Exact Mass413.05
IUPAC Name(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C/c1ccc(-c2ccc(C=C3Sc4ccccc4S3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H15NO2S2/c25-15-20(24(26)27)13-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-23-28-21-3-1-2-4-22(21)29-23/h1-14H,(H,26,27)/b20-13-
InChIKeyIREZWVDHRPFKAO-MOSHPQCFSA-N
XLogP6.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid 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

(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(Z)-2-cyano-3-[4-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenyl]phenyl]prop-2-enoic acid
CID 177497739
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
N-carbamoyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 73380544
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 177385531
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid (CID 177389187) is (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid is N#C/C(=C/c1ccc(-c2ccc(C=C3Sc4ccccc4S3)cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is IREZWVDHRPFKAO-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H15NO2S2/c25-15-20(24(26)27)13-16-5-9-18(10-6-16)19-11-7-17(8-12-19)14-23-28-21-3-1-2-4-22(21)29-23/h1-14H,(H,26,27)/b20-13-.
What are the key properties of (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 413.52 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177389187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).