(2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile

C23H18N4S2 — CID 11915847

About (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile

(2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile (PubChem CID 11915847) has the molecular formula C23H18N4S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile
• PubChem CID: 11915847
• Molecular Formula: C23H18N4S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.10
• IUPAC Name: (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile
• SMILES: [H]/N=C1\C=C([C@@H](C#N)c2nc3ccccc3s2)C[C@@H](C)[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C23H18N4S2/c1-13-10-14(15(12-24)22-26-17-6-2-4-8-19(17)28-22)11-16(25)21(13)23-27-18-7-3-5-9-20(18)29-23/h2-9,11,13,15,21,25H,10H2,1H3/b25-16+/t13-,15-,21-/m1/s1
• InChIKey: YFQJVLWEABWVEI-APZFTDKSSA-N
• XLogP: 6.28
• TPSA: 73.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile?

The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile (CID 11915847) is (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile.

What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile?

The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile is [H]/N=C1\C=C([C@@H](C#N)c2nc3ccccc3s2)C[C@@H](C)[C@H]1c1nc2ccccc2s1.

What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile?

The InChIKey is YFQJVLWEABWVEI-APZFTDKSSA-N. The full InChI is InChI=1S/C23H18N4S2/c1-13-10-14(15(12-24)22-26-17-6-2-4-8-19(17)28-22)11-16(25)21(13)23-27-18-7-3-5-9-20(18)29-23/h2-9,11,13,15,21,25H,10H2,1H3/b25-16+/t13-,15-,21-/m1/s1.

What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile?

(2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile has a molecular weight of 414.56 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzothiazol-2-yl)-2-[(4R,5R)-4-(1,3-benzothiazol-2-yl)-3-imino-5-methylcyclohexen-1-yl]acetonitrile is sourced from PubChem (CID 11915847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).