3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

C27H22ClF3N6O2S — CID 123895361

About 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one

3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 123895361) has the molecular formula C27H22ClF3N6O2S and a molecular weight of 587.03 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• PubChem CID: 123895361
• Molecular Formula: C27H22ClF3N6O2S
• Molecular Weight: 587.03 g/mol
• Exact Mass: 586.12
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one
• SMILES: Cc1cccc(Cl)c1N1C(=O)CCSC1=NN=CC1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1
• InChI: InChI=1S/C27H22ClF3N6O2S/c1-17-3-2-4-22(28)24(17)37-23(38)13-14-40-26(37)34-33-15-18-5-7-19(8-6-18)25-32-16-36(35-25)20-9-11-21(12-10-20)39-27(29,30)31/h2-7,9-12,15-16,19H,8,13-14H2,1H3
• InChIKey: QCFUTJPFMIFBAF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.03
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one (CID 123895361) is 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is Cc1cccc(Cl)c1N1C(=O)CCSC1=NN=CC1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The InChIKey is QCFUTJPFMIFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2S/c1-17-3-2-4-22(28)24(17)37-23(38)13-14-40-26(37)34-33-15-18-5-7-19(8-6-18)25-32-16-36(35-25)20-9-11-21(12-10-20)39-27(29,30)31/h2-7,9-12,15-16,19H,8,13-14H2,1H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one?

3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 587.03 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohexa-1,5-dien-1-yl]methylidenehydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 123895361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).