(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine

C28H23F3N6OS — CID 86668728

IUPAC(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCc1cccc(C)c1-n1c(C)cs/c1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H23F3N6OS/c1-18-5-4-6-19(2)25(18)37-20(3)16-39-27(37)34-33-15-21-7-9-22(10-8-21)26-32-17-36(35-26)23-11-13-24(14-12-23)38-28(29,30)31/h4-17H,1-3H3/b33-15+,34-27-
InChIKeyIFKNQTRVMQEOII-PYZUPFIPSA-N
MW548.59 g/mol
LogP6.55
Rot. Bonds6

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

(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine (PubChem CID 86668728) has the molecular formula C28H23F3N6OS and a molecular weight of 548.59 g/mol. Its IUPAC name is (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
PubChem CID86668728
Molecular FormulaC28H23F3N6OS
Molecular Weight548.59 g/mol
Exact Mass548.16
IUPAC Name(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine
SMILESCc1cccc(C)c1-n1c(C)cs/c1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H23F3N6OS/c1-18-5-4-6-19(2)25(18)37-20(3)16-39-27(37)34-33-15-21-7-9-22(10-8-21)26-32-17-36(35-26)23-11-13-24(14-12-23)38-28(29,30)31/h4-17H,1-3H3/b33-15+,34-27-
InChIKeyIFKNQTRVMQEOII-PYZUPFIPSA-N
XLogP6.55
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine (CID 86668728) is (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine is Cc1cccc(C)c1-n1c(C)cs/c1=N\N=C\c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is IFKNQTRVMQEOII-PYZUPFIPSA-N. The full InChI is InChI=1S/C28H23F3N6OS/c1-18-5-4-6-19(2)25(18)37-20(3)16-39-27(37)34-33-15-21-7-9-22(10-8-21)26-32-17-36(35-26)23-11-13-24(14-12-23)38-28(29,30)31/h4-17H,1-3H3/b33-15+,34-27-.
What are the key properties of (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine?
(E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 548.59 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dimethylphenyl)-4-methyl-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 86668728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).