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

C21H16Cl3N3OS — CID 42486211

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

(8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 42486211) has the molecular formula C21H16Cl3N3OS and a molecular weight of 464.81 g/mol. Its IUPAC name is (8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 42486211
• Molecular Formula: C21H16Cl3N3OS
• Molecular Weight: 464.81 g/mol
• Exact Mass: 463.01
• IUPAC Name: (8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-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](c3c(Cl)cccc3Cl)CC(=O)N2C1
• InChI: InChI=1S/C21H16Cl3N3OS/c1-12-15(22)4-3-7-18(12)26-10-27-19(28)8-13(14(9-25)21(27)29-11-26)20-16(23)5-2-6-17(20)24/h2-7,13H,8,10-11H2,1H3/t13-/m0/s1
• InChIKey: PYMRRUAIOQUMRJ-ZDUSSCGKSA-N
• XLogP: 6.17
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.81
LogP ≤ 5	6.17
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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 42486211) is (8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-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](c3c(Cl)cccc3Cl)CC(=O)N2C1.

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

The InChIKey is PYMRRUAIOQUMRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16Cl3N3OS/c1-12-15(22)4-3-7-18(12)26-10-27-19(28)8-13(14(9-25)21(27)29-11-26)20-16(23)5-2-6-17(20)24/h2-7,13H,8,10-11H2,1H3/t13-/m0/s1.

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

(8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 464.81 g/mol, XLogP of 6.17, 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-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 42486211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).