(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C21H17Cl2N3OS — CID 41177190

About (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177190) has the molecular formula C21H17Cl2N3OS and a molecular weight of 430.36 g/mol. Its IUPAC name is (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 41177190
• Molecular Formula: C21H17Cl2N3OS
• Molecular Weight: 430.36 g/mol
• Exact Mass: 429.05
• IUPAC Name: (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: Cc1c(Cl)cccc1N1CSC2=C(C#N)[C@@H](c3ccccc3Cl)CC(=O)N2C1
• InChI: InChI=1S/C21H17Cl2N3OS/c1-13-17(22)7-4-8-19(13)25-11-26-20(27)9-15(14-5-2-3-6-18(14)23)16(10-24)21(26)28-12-25/h2-8,15H,9,11-12H2,1H3/t15-/m1/s1
• InChIKey: TXLSQKNWOCZGOY-OAHLLOKOSA-N
• XLogP: 5.52
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.36
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177190) is (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1c(Cl)cccc1N1CSC2=C(C#N)[C@@H](c3ccccc3Cl)CC(=O)N2C1.

What is the InChIKey of (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is TXLSQKNWOCZGOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17Cl2N3OS/c1-13-17(22)7-4-8-19(13)25-11-26-20(27)9-15(14-5-2-3-6-18(14)23)16(10-24)21(26)28-12-25/h2-8,15H,9,11-12H2,1H3/t15-/m1/s1.

What are the key properties of (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 430.36 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).