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

C30H30F3N6O3PS — CID 178018164

About (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-methylphenyl]-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-methylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178018164) has the molecular formula C30H30F3N6O3PS and a molecular weight of 642.64 g/mol. Its IUPAC name is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-methylphenyl]-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-methylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 178018164
• Molecular Formula: C30H30F3N6O3PS
• Molecular Weight: 642.64 g/mol
• Exact Mass: 642.18
• IUPAC Name: (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-methylphenyl]-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)cc2C)c1
• InChI: InChI=1S/C30H30F3N6O3PS/c1-17-3-4-21(13-42-14-25(31)43)24(11-17)39-26(40)15-44-30(39)38-29(41)37-23-10-7-20(12-18(23)2)28(34)36-16-35-22-8-5-19(6-9-22)27(32)33/h3-12,16,25,27H,13-15,43H2,1-2H3,(H,37,41)(H2,34,35,36)/b38-30-
• InChIKey: VDAJYIRLYLOWKF-ZREQDNEKSA-N
• XLogP: 6.66
• 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	642.64
LogP ≤ 5	6.66
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-methylphenyl]-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-methylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178018164) is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-methylphenyl]-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-methylphenyl]-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-methylphenyl]-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)cc2C)c1.

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

The InChIKey is VDAJYIRLYLOWKF-ZREQDNEKSA-N. The full InChI is InChI=1S/C30H30F3N6O3PS/c1-17-3-4-21(13-42-14-25(31)43)24(11-17)39-26(40)15-44-30(39)38-29(41)37-23-10-7-20(12-18(23)2)28(34)36-16-35-22-8-5-19(6-9-22)27(32)33/h3-12,16,25,27H,13-15,43H2,1-2H3,(H,37,41)(H2,34,35,36)/b38-30-.

What are the key properties of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-methylphenyl]-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-methylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 642.64 g/mol, XLogP of 6.66, 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-methylphenyl]-3-[3-[2-[(2-fluoro-2-phosphanylethoxy)methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178018164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).