(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine

About (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine

(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (PubChem CID 86668727) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name	(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
PubChem CID	86668727
Molecular Formula	C29H27F3N6OS
Molecular Weight	564.64 g/mol
Exact Mass	564.19
IUPAC Name	(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine
SMILES	CC(C)c1ccccc1N1/C(=N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1C
InChI	InChI=1S/C29H27F3N6OS/c1-19(2)25-6-4-5-7-26(25)38-20(3)17-40-28(38)35-34-16-21-8-10-22(11-9-21)27-33-18-37(36-27)23-12-14-24(15-13-23)39-29(30,31)32/h4-16,18-20H,17H2,1-3H3/b34-16+,35-28-
InChIKey	AWWPKZWLXBQQLP-YYRQEJHOSA-N
XLogP	7.29
TPSA	67.90 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	7.29
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The IUPAC name of (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine (CID 86668727) is (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine.

What is the SMILES notation for (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The canonical SMILES for (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine is CC(C)c1ccccc1N1/C(=N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCC1C.

What is the InChIKey of (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

The InChIKey is AWWPKZWLXBQQLP-YYRQEJHOSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c1-19(2)25-6-4-5-7-26(25)38-20(3)17-40-28(38)35-34-16-21-8-10-22(11-9-21)27-33-18-37(36-27)23-12-14-24(15-13-23)39-29(30,31)32/h4-16,18-20H,17H2,1-3H3/b34-16+,35-28-.

What are the key properties of (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine?

(E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine has a molecular weight of 564.64 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-methyl-3-(2-propan-2-ylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-1,3-thiazolidin-2-imine is sourced from PubChem (CID 86668727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).