2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile

C20H10Cl2N2OS2 — CID 3262712

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nc2ccccc2s1
InChIInChI=1S/C20H10Cl2N2OS2/c21-12-5-7-15(16(22)9-12)18-8-6-13(25-18)10-14(11-23)26-20-24-17-3-1-2-4-19(17)27-20/h1-10H
InChIKeyDKNCOCZOHQEUMT-UHFFFAOYSA-N
MW429.35 g/mol
LogP7.52
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 3262712) has the molecular formula C20H10Cl2N2OS2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID3262712
Molecular FormulaC20H10Cl2N2OS2
Molecular Weight429.35 g/mol
Exact Mass427.96
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nc2ccccc2s1
InChIInChI=1S/C20H10Cl2N2OS2/c21-12-5-7-15(16(22)9-12)18-8-6-13(25-18)10-14(11-23)26-20-24-17-3-1-2-4-19(17)27-20/h1-10H
InChIKeyDKNCOCZOHQEUMT-UHFFFAOYSA-N
XLogP7.52
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile 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

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 4040162
methyl 4-[5-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6046239
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3988736
2-[5-(2,4-dichlorophenyl)furan-2-yl]-1,3-benzothiazole
CID 16649177
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90484481
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 3647356
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6305106
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile (CID 3262712) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc(Cl)cc2Cl)o1)Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is DKNCOCZOHQEUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2OS2/c21-12-5-7-15(16(22)9-12)18-8-6-13(25-18)10-14(11-23)26-20-24-17-3-1-2-4-19(17)27-20/h1-10H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 429.35 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3262712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).