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

C32H33F3N6O3S — CID 178018205

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

(3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178018205) has the molecular formula C32H33F3N6O3S and a molecular weight of 638.72 g/mol. Its IUPAC name is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]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-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 178018205
• Molecular Formula: C32H33F3N6O3S
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.23
• IUPAC Name: (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: CCc1cc(/C(N)=N/C=N/c2ccc(C(F)F)cc2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cc(C)ccc1COC[C@H](C)F
• InChI: InChI=1S/C32H33F3N6O3S/c1-4-21-14-23(30(36)38-18-37-25-10-7-22(8-11-25)29(34)35)9-12-26(21)39-31(43)40-32-41(28(42)17-45-32)27-13-19(2)5-6-24(27)16-44-15-20(3)33/h5-14,18,20,29H,4,15-17H2,1-3H3,(H,39,43)(H2,36,37,38)/b40-32-/t20-/m0/s1
• InChIKey: YIXLSZFCSVRQCT-ZJXBWCDDSA-N
• XLogP: 7.10
• TPSA: 121.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	7.10
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'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]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-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178018205) is (3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]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-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]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-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is CCc1cc(/C(N)=N/C=N/c2ccc(C(F)F)cc2)ccc1NC(=O)/N=C1\SCC(=O)N1c1cc(C)ccc1COC[C@H](C)F.

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

The InChIKey is YIXLSZFCSVRQCT-ZJXBWCDDSA-N. The full InChI is InChI=1S/C32H33F3N6O3S/c1-4-21-14-23(30(36)38-18-37-25-10-7-22(8-11-25)29(34)35)9-12-26(21)39-31(43)40-32-41(28(42)17-45-32)27-13-19(2)5-6-24(27)16-44-15-20(3)33/h5-14,18,20,29H,4,15-17H2,1-3H3,(H,39,43)(H2,36,37,38)/b40-32-/t20-/m0/s1.

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

(3Z)-1-[4-[N'-[[4-(difluoromethyl)phenyl]iminomethyl]carbamimidoyl]-2-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 638.72 g/mol, XLogP of 7.10, 11 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-ethylphenyl]-3-[3-[2-[[(2S)-2-fluoropropoxy]methyl]-5-methylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178018205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).