(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

C25H27F3N5O3PS — CID 178019239

About (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea

(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (PubChem CID 178019239) has the molecular formula C25H27F3N5O3PS and a molecular weight of 565.56 g/mol. Its IUPAC name is (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 178019239
• Molecular Formula: C25H27F3N5O3PS
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.15
• IUPAC Name: (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea
• SMILES: [H]/N=C(\N=C\CCC)c1ccc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2COCC(F)(F)F)c(P)c1
• InChI: InChI=1S/C25H27F3N5O3PS/c1-3-4-9-30-22(29)16-7-8-18(20(37)11-16)31-23(35)32-24-33(21(34)13-38-24)19-10-15(2)5-6-17(19)12-36-14-25(26,27)28/h5-11,29H,3-4,12-14,37H2,1-2H3,(H,31,35)/b29-22-,30-9+,32-24-
• InChIKey: XVOZYVAUMRYYKF-MJBAIMNUSA-N
• XLogP: 5.44
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.44
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-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea (CID 178019239) is (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is [H]/N=C(\N=C\CCC)c1ccc(NC(=O)/N=C2\SCC(=O)N2c2cc(C)ccc2COCC(F)(F)F)c(P)c1.

What is the InChIKey of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

The InChIKey is XVOZYVAUMRYYKF-MJBAIMNUSA-N. The full InChI is InChI=1S/C25H27F3N5O3PS/c1-3-4-9-30-22(29)16-7-8-18(20(37)11-16)31-23(35)32-24-33(21(34)13-38-24)19-10-15(2)5-6-17(19)12-36-14-25(26,27)28/h5-11,29H,3-4,12-14,37H2,1-2H3,(H,31,35)/b29-22-,30-9+,32-24-.

What are the key properties of (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea?

(3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 565.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[4-(N-butylidenecarbamimidoyl)-2-phosphanylphenyl]-3-[3-[5-methyl-2-(2,2,2-trifluoroethoxymethyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 178019239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).