(1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C27H21F3N8O2S2 — CID 134413554

About (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

(1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 134413554) has the molecular formula C27H21F3N8O2S2 and a molecular weight of 610.65 g/mol. Its IUPAC name is (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 134413554
• Molecular Formula: C27H21F3N8O2S2
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.12
• IUPAC Name: (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: Cc1ccc(N)c(N2C(=O)CS/C2=N\C(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C27H21F3N8O2S2/c1-16-2-11-21(31)22(12-16)38-23(39)14-42-26(38)34-25(41)35-33-13-17-3-5-18(6-4-17)24-32-15-37(36-24)19-7-9-20(10-8-19)40-27(28,29)30/h2-13,15H,14,31H2,1H3,(H,35,41)/b33-13+,34-26-
• InChIKey: ODQUDUUKKNLUSR-DGHNOXMNSA-N
• XLogP: 5.07
• TPSA: 123.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 134413554) is (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is Cc1ccc(N)c(N2C(=O)CS/C2=N\C(=S)N/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is ODQUDUUKKNLUSR-DGHNOXMNSA-N. The full InChI is InChI=1S/C27H21F3N8O2S2/c1-16-2-11-21(31)22(12-16)38-23(39)14-42-26(38)34-25(41)35-33-13-17-3-5-18(6-4-17)24-32-15-37(36-24)19-7-9-20(10-8-19)40-27(28,29)30/h2-13,15H,14,31H2,1H3,(H,35,41)/b33-13+,34-26-.

What are the key properties of (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

(1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 610.65 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(2-amino-5-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 134413554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).