(3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C29H29F3N6O3P2S — CID 178018253

About (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178018253) has the molecular formula C29H29F3N6O3P2S and a molecular weight of 660.60 g/mol. Its IUPAC name is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 178018253
• Molecular Formula: C29H29F3N6O3P2S
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.14
• IUPAC Name: (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1ccc(COCC(F)P)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C(N)=N/C=N/c3ccc(C(F)F)cc3)cc2P)c1
• InChI: InChI=1S/C29H29F3N6O3P2S/c1-16-2-3-19(12-41-13-24(30)43)22(10-16)38-25(39)14-44-29(38)37-28(40)36-21-9-6-18(11-23(21)42)27(33)35-15-34-20-7-4-17(5-8-20)26(31)32/h2-11,15,24,26H,12-14,42-43H2,1H3,(H,36,40)(H2,33,34,35)/b37-29-
• InChIKey: ODLNMQSCGWEGGJ-GPFIVKHLSA-N
• XLogP: 5.85
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178018253) is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is Cc1ccc(COCC(F)P)c(N2C(=O)CS/C2=N\C(=O)Nc2ccc(/C(N)=N/C=N/c3ccc(C(F)F)cc3)cc2P)c1.

What is the InChIKey of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is ODLNMQSCGWEGGJ-GPFIVKHLSA-N. The full InChI is InChI=1S/C29H29F3N6O3P2S/c1-16-2-3-19(12-41-13-24(30)43)22(10-16)38-25(39)14-44-29(38)37-28(40)36-21-9-6-18(11-23(21)42)27(33)35-15-34-20-7-4-17(5-8-20)26(31)32/h2-11,15,24,26H,12-14,42-43H2,1H3,(H,36,40)(H2,33,34,35)/b37-29-.

What are the key properties of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 660.60 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-phosphanylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178018253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).