(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile

C23H20N2OS — CID 7741892

About (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile

(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 7741892) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
• PubChem CID: 7741892
• Molecular Formula: C23H20N2OS
• Molecular Weight: 372.49 g/mol
• Exact Mass: 372.13
• IUPAC Name: (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
• SMILES: C[C@H]1CCc2nc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)sc2C1
• InChI: InChI=1S/C23H20N2OS/c1-16-10-11-21-22(12-16)27-23(25-21)18(15-24)13-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,13-14,16H,10-12H2,1H3/b18-13+/t16-/m0/s1
• InChIKey: FWLGZHADLWXSOH-HZGBGQKMSA-N
• XLogP: 6.12
• TPSA: 45.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 7741892) is (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is C[C@H]1CCc2nc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)sc2C1.

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

The InChIKey is FWLGZHADLWXSOH-HZGBGQKMSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-10-11-21-22(12-16)27-23(25-21)18(15-24)13-17-6-5-9-20(14-17)26-19-7-3-2-4-8-19/h2-9,13-14,16H,10-12H2,1H3/b18-13+/t16-/m0/s1.

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

(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 372.49 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7741892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).