(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile

C20H12N2S2 — CID 16649395

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(-c2ccccc2)cs1)c1nc2ccccc2s1
InChIInChI=1S/C20H12N2S2/c21-12-15(20-22-18-8-4-5-9-19(18)24-20)10-17-11-16(13-23-17)14-6-2-1-3-7-14/h1-11,13H/b15-10+
InChIKeyRMZHQDFRBOOORF-XNTDXEJSSA-N
MW344.46 g/mol
LogP6.09
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile (PubChem CID 16649395) has the molecular formula C20H12N2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
PubChem CID16649395
Molecular FormulaC20H12N2S2
Molecular Weight344.46 g/mol
Exact Mass344.04
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(-c2ccccc2)cs1)c1nc2ccccc2s1
InChIInChI=1S/C20H12N2S2/c21-12-15(20-22-18-8-4-5-9-19(18)24-20)10-17-11-16(13-23-17)14-6-2-1-3-7-14/h1-11,13H/b15-10+
InChIKeyRMZHQDFRBOOORF-XNTDXEJSSA-N
XLogP6.09
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 56.09
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-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 100907213
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
2-(1,3-benzothiazol-2-yl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 2789981
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 6038453
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807097

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile (CID 16649395) is (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(-c2ccccc2)cs1)c1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is RMZHQDFRBOOORF-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H12N2S2/c21-12-15(20-22-18-8-4-5-9-19(18)24-20)10-17-11-16(13-23-17)14-6-2-1-3-7-14/h1-11,13H/b15-10+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 344.46 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 16649395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).