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

C32H25F2N5O5S — CID 12068735

IUPAC1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)cc21
InChIInChI=1S/C32H25F2N5O5S/c1-39-27-16-23(44-22-9-5-20(6-10-22)35-31(41)37-25-12-4-19(33)15-24(25)34)11-13-26(27)36-29(39)17-43-21-7-2-18(3-8-21)14-28-30(40)38-32(42)45-28/h2-13,15-16,28H,14,17H2,1H3,(H2,35,37,41)(H,38,40,42)
InChIKeyLIBZNYLVLNZUGI-UHFFFAOYSA-N
MW629.65 g/mol
LogP6.76
Rot. Bonds9

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

1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea (PubChem CID 12068735) has the molecular formula C32H25F2N5O5S and a molecular weight of 629.65 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
PubChem CID12068735
Molecular FormulaC32H25F2N5O5S
Molecular Weight629.65 g/mol
Exact Mass629.15
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)cc21
InChIInChI=1S/C32H25F2N5O5S/c1-39-27-16-23(44-22-9-5-20(6-10-22)35-31(41)37-25-12-4-19(33)15-24(25)34)11-13-26(27)36-29(39)17-43-21-7-2-18(3-8-21)14-28-30(40)38-32(42)45-28/h2-13,15-16,28H,14,17H2,1H3,(H2,35,37,41)(H,38,40,42)
InChIKeyLIBZNYLVLNZUGI-UHFFFAOYSA-N
XLogP6.76
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.65
LogP ≤ 56.76
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-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea (CID 12068735) is 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)cc21.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea?
The InChIKey is LIBZNYLVLNZUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O5S/c1-39-27-16-23(44-22-9-5-20(6-10-22)35-31(41)37-25-12-4-19(33)15-24(25)34)11-13-26(27)36-29(39)17-43-21-7-2-18(3-8-21)14-28-30(40)38-32(42)45-28/h2-13,15-16,28H,14,17H2,1H3,(H2,35,37,41)(H,38,40,42).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea has a molecular weight of 629.65 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea is sourced from PubChem (CID 12068735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).