[(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium

C32H33F3N7O2S+ — CID 140813379

About [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium

[(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium (PubChem CID 140813379) has the molecular formula C32H33F3N7O2S+ and a molecular weight of 636.72 g/mol. Its IUPAC name is [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium.

Molecular Properties

• Compound Name: [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium
• PubChem CID: 140813379
• Molecular Formula: C32H33F3N7O2S+
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.24
• IUPAC Name: [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium
• SMILES: CCCc1ccc(C)cc1N1CCCS/C1=N\[N+](=O)N/C(C)=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H33F3N7O2S/c1-4-6-25-10-7-22(2)19-29(25)40-17-5-18-45-31(40)39-42(43)37-23(3)20-24-8-11-26(12-9-24)30-36-21-41(38-30)27-13-15-28(16-14-27)44-32(33,34)35/h7-16,19-21H,4-6,17-18H2,1-3H3,(H,37,43)/q+1/b39-31-
• InChIKey: MVSIFEXBKQWXIV-RZLPTWENSA-N
• XLogP: 7.65
• TPSA: 87.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium?

The IUPAC name of [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium (CID 140813379) is [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium.

What is the SMILES notation for [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium?

The canonical SMILES for [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium is CCCc1ccc(C)cc1N1CCCS/C1=N\[N+](=O)N/C(C)=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium?

The InChIKey is MVSIFEXBKQWXIV-RZLPTWENSA-N. The full InChI is InChI=1S/C32H33F3N7O2S/c1-4-6-25-10-7-22(2)19-29(25)40-17-5-18-45-31(40)39-42(43)37-23(3)20-24-8-11-26(12-9-24)30-36-21-41(38-30)27-13-15-28(16-14-27)44-32(33,34)35/h7-16,19-21H,4-6,17-18H2,1-3H3,(H,37,43)/q+1/b39-31-.

What are the key properties of [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium?

[(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium has a molecular weight of 636.72 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]amino]-oxo-[[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-1-en-2-yl]amino]azanium is sourced from PubChem (CID 140813379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).