(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile

C17H14Cl2N2S — CID 92969026

About (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile

(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 92969026) has the molecular formula C17H14Cl2N2S and a molecular weight of 349.29 g/mol. Its IUPAC name is (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
• PubChem CID: 92969026
• Molecular Formula: C17H14Cl2N2S
• Molecular Weight: 349.29 g/mol
• Exact Mass: 348.03
• IUPAC Name: (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
• SMILES: C[C@@H]1CCc2nc(/C(C#N)=C\c3ccc(Cl)cc3Cl)sc2C1
• InChI: InChI=1S/C17H14Cl2N2S/c1-10-2-5-15-16(6-10)22-17(21-15)12(9-20)7-11-3-4-13(18)8-14(11)19/h3-4,7-8,10H,2,5-6H2,1H3/b12-7-/t10-/m1/s1
• InChIKey: JMNAWIFZAZDKDD-VPMLRQHESA-N
• XLogP: 5.64
• TPSA: 36.68 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	349.29
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 92969026) is (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile is C[C@@H]1CCc2nc(/C(C#N)=C\c3ccc(Cl)cc3Cl)sc2C1.

What is the InChIKey of (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The InChIKey is JMNAWIFZAZDKDD-VPMLRQHESA-N. The full InChI is InChI=1S/C17H14Cl2N2S/c1-10-2-5-15-16(6-10)22-17(21-15)12(9-20)7-11-3-4-13(18)8-14(11)19/h3-4,7-8,10H,2,5-6H2,1H3/b12-7-/t10-/m1/s1.

What are the key properties of (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile?

(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 349.29 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 92969026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).