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

C34H29F2N5O5S — CID 10122409

IUPAC1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(F)cc4F)cc3)cc21
InChIInChI=1S/C34H29F2N5O5S/c1-41-29-18-25(46-24-9-2-20(3-10-24)14-15-37-33(43)39-27-12-6-22(35)17-26(27)36)11-13-28(29)38-31(41)19-45-23-7-4-21(5-8-23)16-30-32(42)40-34(44)47-30/h2-13,17-18,30H,14-16,19H2,1H3,(H2,37,39,43)(H,40,42,44)
InChIKeyCWHIFRHINCOTPM-UHFFFAOYSA-N
MW657.70 g/mol
LogP6.48
Rot. Bonds11

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

1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea (PubChem CID 10122409) has the molecular formula C34H29F2N5O5S and a molecular weight of 657.70 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea
PubChem CID10122409
Molecular FormulaC34H29F2N5O5S
Molecular Weight657.70 g/mol
Exact Mass657.19
IUPAC Name1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(F)cc4F)cc3)cc21
InChIInChI=1S/C34H29F2N5O5S/c1-41-29-18-25(46-24-9-2-20(3-10-24)14-15-37-33(43)39-27-12-6-22(35)17-26(27)36)11-13-28(29)38-31(41)19-45-23-7-4-21(5-8-23)16-30-32(42)40-34(44)47-30/h2-13,17-18,30H,14-16,19H2,1H3,(H2,37,39,43)(H,40,42,44)
InChIKeyCWHIFRHINCOTPM-UHFFFAOYSA-N
XLogP6.48
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 56.48
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-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea (CID 10122409) is 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(CCNC(=O)Nc4ccc(F)cc4F)cc3)cc21.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea?
The InChIKey is CWHIFRHINCOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O5S/c1-41-29-18-25(46-24-9-2-20(3-10-24)14-15-37-33(43)39-27-12-6-22(35)17-26(27)36)11-13-28(29)38-31(41)19-45-23-7-4-21(5-8-23)16-30-32(42)40-34(44)47-30/h2-13,17-18,30H,14-16,19H2,1H3,(H2,37,39,43)(H,40,42,44).
What are the key properties of 1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea?
1-(2,4-difluorophenyl)-3-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea has a molecular weight of 657.70 g/mol, XLogP of 6.48, 11 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-[2-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]ethyl]urea is sourced from PubChem (CID 10122409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).