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

C27H17ClF6N6OS — CID 123148602

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-thiazol-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-thiazol-2-imine (PubChem CID 123148602) has the molecular formula C27H17ClF6N6OS and a molecular weight of 622.98 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-thiazol-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-thiazol-2-imine
• PubChem CID: 123148602
• Molecular Formula: C27H17ClF6N6OS
• Molecular Weight: 622.98 g/mol
• Exact Mass: 622.08
• 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-thiazol-2-imine
• SMILES: Cc1csc(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C27H17ClF6N6OS/c1-16-14-42-25(40(16)23-21(26(29,30)31)3-2-4-22(23)28)37-36-13-17-5-7-18(8-6-17)24-35-15-39(38-24)19-9-11-20(12-10-19)41-27(32,33)34/h2-15H,1H3
• InChIKey: YIRZXUHIUVPEHE-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 69.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.98
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

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-thiazol-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-thiazol-2-imine (CID 123148602) 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-thiazol-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-thiazol-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-thiazol-2-imine is Cc1csc(=NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1-c1c(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-thiazol-2-imine?

The InChIKey is YIRZXUHIUVPEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N6OS/c1-16-14-42-25(40(16)23-21(26(29,30)31)3-2-4-22(23)28)37-36-13-17-5-7-18(8-6-17)24-35-15-39(38-24)19-9-11-20(12-10-19)41-27(32,33)34/h2-15H,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-thiazol-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-thiazol-2-imine has a molecular weight of 622.98 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-thiazol-2-imine is sourced from PubChem (CID 123148602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).