(3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea

C24H24F3N7O2S2 — CID 138722036

About (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea

(3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea (PubChem CID 138722036) has the molecular formula C24H24F3N7O2S2 and a molecular weight of 563.63 g/mol. Its IUPAC name is (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea.

Molecular Properties

• Compound Name: (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea
• PubChem CID: 138722036
• Molecular Formula: C24H24F3N7O2S2
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.14
• IUPAC Name: (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea
• SMILES: Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=S)NNC(C)c2ccc(-c3ncn(C)n3)cc2)c1
• InChI: InChI=1S/C24H24F3N7O2S2/c1-14-4-9-19(36-12-24(25,26)27)18(10-14)34-20(35)11-38-23(34)29-22(37)31-30-15(2)16-5-7-17(8-6-16)21-28-13-33(3)32-21/h4-10,13,15,30H,11-12H2,1-3H3,(H,31,37)/b29-23-
• InChIKey: MUDCVDWJFPDFID-FAJYDZGRSA-N
• XLogP: 4.31
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

The IUPAC name of (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea (CID 138722036) is (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea.

What is the SMILES notation for (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

The canonical SMILES for (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea is Cc1ccc(OCC(F)(F)F)c(N2C(=O)CS/C2=N\C(=S)NNC(C)c2ccc(-c3ncn(C)n3)cc2)c1.

What is the InChIKey of (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

The InChIKey is MUDCVDWJFPDFID-FAJYDZGRSA-N. The full InChI is InChI=1S/C24H24F3N7O2S2/c1-14-4-9-19(36-12-24(25,26)27)18(10-14)34-20(35)11-38-23(34)29-22(37)31-30-15(2)16-5-7-17(8-6-16)21-28-13-33(3)32-21/h4-10,13,15,30H,11-12H2,1-3H3,(H,31,37)/b29-23-.

What are the key properties of (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea?

(3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea has a molecular weight of 563.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethylamino]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]thiourea is sourced from PubChem (CID 138722036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).