1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C30H27FN8O2S — CID 172741171

About 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 172741171) has the molecular formula C30H27FN8O2S and a molecular weight of 582.67 g/mol. Its IUPAC name is 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 172741171
• Molecular Formula: C30H27FN8O2S
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.20
• IUPAC Name: 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CC(C)c1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C#N)cc3)n2)cc1F
• InChI: InChI=1S/C30H27FN8O2S/c1-18(2)23-11-10-22(37(3)4)14-26(23)39-27(40)16-42-30(39)35-29(41)34-25-12-7-20(13-24(25)31)28-33-17-38(36-28)21-8-5-19(15-32)6-9-21/h5-14,17-18H,16H2,1-4H3,(H,34,41)
• InChIKey: JCVKIIYDLWZSRQ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 119.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 172741171) is 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is CC(C)c1ccc(N(C)C)cc1N1C(=O)CSC1=NC(=O)Nc1ccc(-c2ncn(-c3ccc(C#N)cc3)n2)cc1F.

What is the InChIKey of 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is JCVKIIYDLWZSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2S/c1-18(2)23-11-10-22(37(3)4)14-26(23)39-27(40)16-42-30(39)35-29(41)34-25-12-7-20(13-24(25)31)28-33-17-38(36-28)21-8-5-19(15-32)6-9-21/h5-14,17-18H,16H2,1-4H3,(H,34,41).

What are the key properties of 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 582.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-3-[3-[5-(dimethylamino)-2-propan-2-ylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 172741171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).