(3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

C29H27FN6O4S — CID 155581427

About (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 155581427) has the molecular formula C29H27FN6O4S and a molecular weight of 574.64 g/mol. Its IUPAC name is (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 155581427
• Molecular Formula: C29H27FN6O4S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.18
• IUPAC Name: (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: COc1ccc(-n2cnc(-c3ccc(NC(=O)/N=C4\SCC(=O)N4c4cc(OC)ccc4C(C)C)c(F)c3)n2)cc1
• InChI: InChI=1S/C29H27FN6O4S/c1-17(2)22-11-10-21(40-4)14-25(22)36-26(37)15-41-29(36)33-28(38)32-24-12-5-18(13-23(24)30)27-31-16-35(34-27)19-6-8-20(39-3)9-7-19/h5-14,16-17H,15H2,1-4H3,(H,32,38)/b33-29-
• InChIKey: HNBUIZDVBZZXPX-IYOYZZHUSA-N
• XLogP: 5.88
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	5.88
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 (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 155581427) is (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is COc1ccc(-n2cnc(-c3ccc(NC(=O)/N=C4\SCC(=O)N4c4cc(OC)ccc4C(C)C)c(F)c3)n2)cc1.

What is the InChIKey of (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is HNBUIZDVBZZXPX-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H27FN6O4S/c1-17(2)22-11-10-21(40-4)14-25(22)36-26(37)15-41-29(36)33-28(38)32-24-12-5-18(13-23(24)30)27-31-16-35(34-27)19-6-8-20(39-3)9-7-19/h5-14,16-17H,15H2,1-4H3,(H,32,38)/b33-29-.

What are the key properties of (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 574.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[2-fluoro-4-[1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]phenyl]-3-[3-(5-methoxy-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 155581427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).