(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine

C29H27F3N6OS — CID 88853873

IUPAC(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine
SMILESCc1cc(C)c(N2CCCS/C2=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
InChIInChI=1S/C29H27F3N6OS/c1-19-15-20(2)26(21(3)16-19)37-13-4-14-40-28(37)35-34-17-22-5-7-23(8-6-22)27-33-18-38(36-27)24-9-11-25(12-10-24)39-29(30,31)32/h5-12,15-18H,4,13-14H2,1-3H3/b34-17+,35-28-
InChIKeyZVDIHNIBAVDNOI-MAIZRBRZSA-N
MW564.64 g/mol
LogP7.09
Rot. Bonds6

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

(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine (PubChem CID 88853873) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine
PubChem CID88853873
Molecular FormulaC29H27F3N6OS
Molecular Weight564.64 g/mol
Exact Mass564.19
IUPAC Name(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine
SMILESCc1cc(C)c(N2CCCS/C2=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
InChIInChI=1S/C29H27F3N6OS/c1-19-15-20(2)26(21(3)16-19)37-13-4-14-40-28(37)35-34-17-22-5-7-23(8-6-22)27-33-18-38(36-27)24-9-11-25(12-10-24)39-29(30,31)32/h5-12,15-18H,4,13-14H2,1-3H3/b34-17+,35-28-
InChIKeyZVDIHNIBAVDNOI-MAIZRBRZSA-N
XLogP7.09
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine?
The IUPAC name of (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine (CID 88853873) is (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine?
The canonical SMILES for (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine is Cc1cc(C)c(N2CCCS/C2=N\N=C\c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.
What is the InChIKey of (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine?
The InChIKey is ZVDIHNIBAVDNOI-MAIZRBRZSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c1-19-15-20(2)26(21(3)16-19)37-13-4-14-40-28(37)35-34-17-22-5-7-23(8-6-22)27-33-18-38(36-27)24-9-11-25(12-10-24)39-29(30,31)32/h5-12,15-18H,4,13-14H2,1-3H3/b34-17+,35-28-.
What are the key properties of (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine?
(E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine has a molecular weight of 564.64 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 88853873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).