(2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one

C30H26Cl2F3N7O2S2 — CID 134419000

About (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one

(2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one (PubChem CID 134419000) has the molecular formula C30H26Cl2F3N7O2S2 and a molecular weight of 708.62 g/mol. Its IUPAC name is (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 134419000
• Molecular Formula: C30H26Cl2F3N7O2S2
• Molecular Weight: 708.62 g/mol
• Exact Mass: 707.09
• IUPAC Name: (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)C(Cl)(Cl)S/C2=N\C(S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C30H26Cl2F3N7O2S2/c1-17(2)23-13-4-18(3)14-24(23)42-26(43)29(31,32)46-28(42)38-27(45)39-37-15-19-5-7-20(8-6-19)25-36-16-41(40-25)21-9-11-22(12-10-21)44-30(33,34)35/h4-17,27,39,45H,1-3H3/b37-15+,38-28-
• InChIKey: WGIHXRRIXMOBNZ-PSXXQBIQSA-N
• XLogP: 7.67
• TPSA: 97.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.62
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one (CID 134419000) is (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(N2C(=O)C(Cl)(Cl)S/C2=N\C(S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one?

The InChIKey is WGIHXRRIXMOBNZ-PSXXQBIQSA-N. The full InChI is InChI=1S/C30H26Cl2F3N7O2S2/c1-17(2)23-13-4-18(3)14-24(23)42-26(43)29(31,32)46-28(42)38-27(45)39-37-15-19-5-7-20(8-6-19)25-36-16-41(40-25)21-9-11-22(12-10-21)44-30(33,34)35/h4-17,27,39,45H,1-3H3/b37-15+,38-28-.

What are the key properties of (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one?

(2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one has a molecular weight of 708.62 g/mol, XLogP of 7.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-5,5-dichloro-3-(5-methyl-2-propan-2-ylphenyl)-2-[sulfanyl-[(2E)-2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylidene]hydrazinyl]methyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 134419000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).