2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile

C20H12N2OS — CID 3263612

IUPAC2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS/c21-13-15(20-22-17-8-4-5-9-19(17)24-20)12-16-10-11-18(23-16)14-6-2-1-3-7-14/h1-12H
InChIKeyONBXCGRPBBMVBA-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.62
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile (PubChem CID 3263612) has the molecular formula C20H12N2OS and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
PubChem CID3263612
Molecular FormulaC20H12N2OS
Molecular Weight328.40 g/mol
Exact Mass328.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccccc2s1
InChIInChI=1S/C20H12N2OS/c21-13-15(20-22-17-8-4-5-9-19(17)24-20)12-16-10-11-18(23-16)14-6-2-1-3-7-14/h1-12H
InChIKeyONBXCGRPBBMVBA-UHFFFAOYSA-N
XLogP5.62
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
ethyl 4-[5-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 3827630
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50885648
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6295337
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 16649395
propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
CID 50884577
(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 18864012
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4685882
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
CID 27368685
(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(2S,6S)-2,6-dimethylmorpholin-4-yl]furan-2-yl]prop-2-enenitrile
CID 40616231
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile (CID 3263612) is 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccccc2)o1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The InChIKey is ONBXCGRPBBMVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2OS/c21-13-15(20-22-17-8-4-5-9-19(17)24-20)12-16-10-11-18(23-16)14-6-2-1-3-7-14/h1-12H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile has a molecular weight of 328.40 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3263612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).