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

C32H26FN5O5S — CID 10189123

IUPAC1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccc(F)cc4)c3)cc21
InChIInChI=1S/C32H26FN5O5S/c1-38-27-17-25(43-24-4-2-3-22(16-24)35-31(40)34-21-9-7-20(33)8-10-21)13-14-26(27)36-29(38)18-42-23-11-5-19(6-12-23)15-28-30(39)37-32(41)44-28/h2-14,16-17,28H,15,18H2,1H3,(H2,34,35,40)(H,37,39,41)
InChIKeyMZTARCWHBSKQLJ-UHFFFAOYSA-N
MW611.66 g/mol
LogP6.62
Rot. Bonds9

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

1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 10189123) has the molecular formula C32H26FN5O5S and a molecular weight of 611.66 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-(4-fluorophenyl)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-(4-fluorophenyl)urea
PubChem CID10189123
Molecular FormulaC32H26FN5O5S
Molecular Weight611.66 g/mol
Exact Mass611.16
IUPAC Name1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)urea
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccc(F)cc4)c3)cc21
InChIInChI=1S/C32H26FN5O5S/c1-38-27-17-25(43-24-4-2-3-22(16-24)35-31(40)34-21-9-7-20(33)8-10-21)13-14-26(27)36-29(38)18-42-23-11-5-19(6-12-23)15-28-30(39)37-32(41)44-28/h2-14,16-17,28H,15,18H2,1H3,(H2,34,35,40)(H,37,39,41)
InChIKeyMZTARCWHBSKQLJ-UHFFFAOYSA-N
XLogP6.62
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 56.62
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-(4-fluorophenyl)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-(4-fluorophenyl)urea (CID 10189123) is 1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4ccc(F)cc4)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-(4-fluorophenyl)urea?
The InChIKey is MZTARCWHBSKQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O5S/c1-38-27-17-25(43-24-4-2-3-22(16-24)35-31(40)34-21-9-7-20(33)8-10-21)13-14-26(27)36-29(38)18-42-23-11-5-19(6-12-23)15-28-30(39)37-32(41)44-28/h2-14,16-17,28H,15,18H2,1H3,(H2,34,35,40)(H,37,39,41).
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-(4-fluorophenyl)urea?
1-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 611.66 g/mol, XLogP of 6.62, 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-(4-fluorophenyl)urea is sourced from PubChem (CID 10189123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).