2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile

C20H15N3S2 — CID 76662121

IUPAC2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
SMILESCCN1C(=CC=C(C#N)c2nc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C20H15N3S2/c1-2-23-16-8-4-6-10-18(16)24-19(23)12-11-14(13-21)20-22-15-7-3-5-9-17(15)25-20/h3-12H,2H2,1H3
InChIKeyJMYJXFNQZOJBCR-UHFFFAOYSA-N
MW361.50 g/mol
LogP5.68
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile

2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile (PubChem CID 76662121) has the molecular formula C20H15N3S2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
PubChem CID76662121
Molecular FormulaC20H15N3S2
Molecular Weight361.50 g/mol
Exact Mass361.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile
SMILESCCN1C(=CC=C(C#N)c2nc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C20H15N3S2/c1-2-23-16-8-4-6-10-18(16)24-19(23)12-11-14(13-21)20-22-15-7-3-5-9-17(15)25-20/h3-12H,2H2,1H3
InChIKeyJMYJXFNQZOJBCR-UHFFFAOYSA-N
XLogP5.68
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(Z)-3-(1,3-benzothiazol-2-yl)-2-methylsulfanylprop-2-enylidene]-3-ethyl-1,3-benzothiazole
CID 89138526
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
(E)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
CID 6210745
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enenitrile
CID 75124122
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
4-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylbut-2-enal
CID 793059
2-[(2E,6E)-2,6-bis[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexylidene]propanedinitrile
CID 44669355
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 6117315

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile (CID 76662121) is 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile is CCN1C(=CC=C(C#N)c2nc3ccccc3s2)Sc2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile?
The InChIKey is JMYJXFNQZOJBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S2/c1-2-23-16-8-4-6-10-18(16)24-19(23)12-11-14(13-21)20-22-15-7-3-5-9-17(15)25-20/h3-12H,2H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile?
2-(1,3-benzothiazol-2-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile has a molecular weight of 361.50 g/mol, XLogP of 5.68, 3 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-yl)-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enenitrile is sourced from PubChem (CID 76662121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).