1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

C33H26F3N5O5S — CID 10146367

IUPAC1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)cc21
InChIInChI=1S/C33H26F3N5O5S/c1-41-27-17-23(46-22-6-4-5-20(16-22)37-31(43)39-25-8-3-2-7-24(25)33(34,35)36)13-14-26(27)38-29(41)18-45-21-11-9-19(10-12-21)15-28-30(42)40-32(44)47-28/h2-14,16-17,28H,15,18H2,1H3,(H2,37,39,43)(H,40,42,44)
InChIKeyVYCJDFFYLPUNEO-UHFFFAOYSA-N
MW661.66 g/mol
LogP7.50
Rot. Bonds9

About 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 10146367) has the molecular formula C33H26F3N5O5S and a molecular weight of 661.66 g/mol. Its IUPAC name is 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID10146367
Molecular FormulaC33H26F3N5O5S
Molecular Weight661.66 g/mol
Exact Mass661.16
IUPAC Name1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)cc21
InChIInChI=1S/C33H26F3N5O5S/c1-41-27-17-23(46-22-6-4-5-20(16-22)37-31(43)39-25-8-3-2-7-24(25)33(34,35)36)13-14-26(27)38-29(41)18-45-21-11-9-19(10-12-21)15-28-30(42)40-32(44)47-28/h2-14,16-17,28H,15,18H2,1H3,(H2,37,39,43)(H,40,42,44)
InChIKeyVYCJDFFYLPUNEO-UHFFFAOYSA-N
XLogP7.50
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 10146367) is 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)cc21.
What is the InChIKey of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VYCJDFFYLPUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O5S/c1-41-27-17-23(46-22-6-4-5-20(16-22)37-31(43)39-25-8-3-2-7-24(25)33(34,35)36)13-14-26(27)38-29(41)18-45-21-11-9-19(10-12-21)15-28-30(42)40-32(44)47-28/h2-14,16-17,28H,15,18H2,1H3,(H2,37,39,43)(H,40,42,44).
What are the key properties of 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 661.66 g/mol, XLogP of 7.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10146367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).