(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile

C17H12ClN3S — CID 44615848

IUPAC(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile
SMILESCN1C=CC=C/C1=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H12ClN3S/c1-21-9-3-2-4-16(21)14(10-19)17-20-15(11-22-17)12-5-7-13(18)8-6-12/h2-9,11H,1H3/b16-14+
InChIKeyIDDBWPRZGFVIFA-JQIJEIRASA-N
MW325.82 g/mol
LogP4.71
Rot. Bonds2

About (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile

(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile (PubChem CID 44615848) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile
PubChem CID44615848
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile
SMILESCN1C=CC=C/C1=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C17H12ClN3S/c1-21-9-3-2-4-16(21)14(10-19)17-20-15(11-22-17)12-5-7-13(18)8-6-12/h2-9,11H,1H3/b16-14+
InChIKeyIDDBWPRZGFVIFA-JQIJEIRASA-N
XLogP4.71
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile?
The IUPAC name of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile (CID 44615848) is (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile.
What is the SMILES notation for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile?
The canonical SMILES for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile is CN1C=CC=C/C1=C(/C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile?
The InChIKey is IDDBWPRZGFVIFA-JQIJEIRASA-N. The full InChI is InChI=1S/C17H12ClN3S/c1-21-9-3-2-4-16(21)14(10-19)17-20-15(11-22-17)12-5-7-13(18)8-6-12/h2-9,11H,1H3/b16-14+.
What are the key properties of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile?
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile has a molecular weight of 325.82 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(1-methyl-2-pyridinylidene)acetonitrile is sourced from PubChem (CID 44615848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).