3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine

C28H21ClF6N6OS — CID 123762629

About 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine

3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine (PubChem CID 123762629) has the molecular formula C28H21ClF6N6OS and a molecular weight of 639.03 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine.

Molecular Properties

• Compound Name: 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine
• PubChem CID: 123762629
• Molecular Formula: C28H21ClF6N6OS
• Molecular Weight: 639.03 g/mol
• Exact Mass: 638.11
• IUPAC Name: 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine
• SMILES: CC1CCSC(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C28H21ClF6N6OS/c1-17-13-14-43-26(41(17)24-22(27(30,31)32)3-2-4-23(24)29)38-37-15-18-5-7-19(8-6-18)25-36-16-40(39-25)20-9-11-21(12-10-20)42-28(33,34)35/h2-12,15-17H,13-14H2,1H3
• InChIKey: RLQPXPJCMJZOHE-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 67.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.03
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine (CID 123762629) is 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine.

What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine is CC1CCSC(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)N1c1c(Cl)cccc1C(F)(F)F.

What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

The InChIKey is RLQPXPJCMJZOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF6N6OS/c1-17-13-14-43-26(41(17)24-22(27(30,31)32)3-2-4-23(24)29)38-37-15-18-5-7-19(8-6-18)25-36-16-40(39-25)20-9-11-21(12-10-20)42-28(33,34)35/h2-12,15-17H,13-14H2,1H3.

What are the key properties of 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine?

3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine has a molecular weight of 639.03 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-(trifluoromethyl)phenyl]-4-methyl-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazinan-2-imine is sourced from PubChem (CID 123762629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).