2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

C14H8N2S3 — CID 2312882

IUPAC2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESN#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H8N2S3/c15-8-11(14-17-6-7-18-14)13-16-12(9-19-13)10-4-2-1-3-5-10/h1-7,9H
InChIKeyBGQJFBVOWLWREJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.95
Rot. Bonds2

About 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile

2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (PubChem CID 2312882) has the molecular formula C14H8N2S3 and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
PubChem CID2312882
Molecular FormulaC14H8N2S3
Molecular Weight300.43 g/mol
Exact Mass299.98
IUPAC Name2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
SMILESN#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C14H8N2S3/c15-8-11(14-17-6-7-18-14)13-16-12(9-19-13)10-4-2-1-3-5-10/h1-7,9H
InChIKeyBGQJFBVOWLWREJ-UHFFFAOYSA-N
XLogP4.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.95
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

2-Amino-4-phenylthiazole
CID 40302
2-Methyl-4-phenyl-1,3-thiazole
CID 584377
3-(2-Methyl-thiazol-4-yl)-phenylamine
CID 736535
4-(Chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole hydrochloride
CID 15945191
2-Methyl-4-(4-aminophenyl)thiazole
CID 152684
2-(2-Phenyl-1,3-thiazol-4-yl)acetonitrile
CID 223844
4-(Chloromethyl)-2-phenyl-1,3-thiazole
CID 236969
2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
(4-Phenyl-1,3-thiazol-2-yl)methanol
CID 698895
2-Chloro-4-phenylthiazole
CID 2761359
2-(Tert-butylsulfonylmethyl)-4-(3-fluorophenyl)-1,3-thiazole
CID 2742537
(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135458240

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The IUPAC name of 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile (CID 2312882) is 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is N#CC(=C1SC=CS1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
The InChIKey is BGQJFBVOWLWREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S3/c15-8-11(14-17-6-7-18-14)13-16-12(9-19-13)10-4-2-1-3-5-10/h1-7,9H.
What are the key properties of 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile?
2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile has a molecular weight of 300.43 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiol-2-ylidene)-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile is sourced from PubChem (CID 2312882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).