(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile

C12H9ClN2S2 — CID 134112843

IUPAC(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile
SMILESCN1C(=S)CS/C1=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2S2/c1-15-11(16)7-17-12(15)10(6-14)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3/b12-10-
InChIKeyPIIRQKVLASMNCF-BENRWUELSA-N
MW280.81 g/mol
LogP3.54
Rot. Bonds1

About (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile

(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile (PubChem CID 134112843) has the molecular formula C12H9ClN2S2 and a molecular weight of 280.81 g/mol. Its IUPAC name is (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile
PubChem CID134112843
Molecular FormulaC12H9ClN2S2
Molecular Weight280.81 g/mol
Exact Mass279.99
IUPAC Name(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile
SMILESCN1C(=S)CS/C1=C(/C#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2S2/c1-15-11(16)7-17-12(15)10(6-14)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3/b12-10-
InChIKeyPIIRQKVLASMNCF-BENRWUELSA-N
XLogP3.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile (CID 134112843) is (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile is CN1C(=S)CS/C1=C(/C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile?
The InChIKey is PIIRQKVLASMNCF-BENRWUELSA-N. The full InChI is InChI=1S/C12H9ClN2S2/c1-15-11(16)7-17-12(15)10(6-14)8-2-4-9(13)5-3-8/h2-5H,7H2,1H3/b12-10-.
What are the key properties of (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile?
(2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile has a molecular weight of 280.81 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-chlorophenyl)-2-(3-methyl-4-sulfanylidene-1,3-thiazolidin-2-ylidene)acetonitrile is sourced from PubChem (CID 134112843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).