3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide

C40H42N4O6S — CID 18537586

IUPAC3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc21
InChIInChI=1S/C40H42N4O6S/c1-39(2,3)29-19-24(20-30(35(29)45)40(4,5)6)36(46)41-25-10-14-27(15-11-25)50-28-16-17-31-32(21-28)44(7)34(42-31)22-49-26-12-8-23(9-13-26)18-33-37(47)43-38(48)51-33/h8-17,19-21,33,45H,18,22H2,1-7H3,(H,41,46)(H,43,47,48)
InChIKeyWFYOCPQLKPXZJE-UHFFFAOYSA-N
MW706.87 g/mol
LogP8.39
Rot. Bonds9

About 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide

3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide (PubChem CID 18537586) has the molecular formula C40H42N4O6S and a molecular weight of 706.87 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide
PubChem CID18537586
Molecular FormulaC40H42N4O6S
Molecular Weight706.87 g/mol
Exact Mass706.28
IUPAC Name3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide
SMILESCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc21
InChIInChI=1S/C40H42N4O6S/c1-39(2,3)29-19-24(20-30(35(29)45)40(4,5)6)36(46)41-25-10-14-27(15-11-25)50-28-16-17-31-32(21-28)44(7)34(42-31)22-49-26-12-8-23(9-13-26)18-33-37(47)43-38(48)51-33/h8-17,19-21,33,45H,18,22H2,1-7H3,(H,41,46)(H,43,47,48)
InChIKeyWFYOCPQLKPXZJE-UHFFFAOYSA-N
XLogP8.39
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide?
The IUPAC name of 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide (CID 18537586) is 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3)cc21.
What is the InChIKey of 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide?
The InChIKey is WFYOCPQLKPXZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O6S/c1-39(2,3)29-19-24(20-30(35(29)45)40(4,5)6)36(46)41-25-10-14-27(15-11-25)50-28-16-17-31-32(21-28)44(7)34(42-31)22-49-26-12-8-23(9-13-26)18-33-37(47)43-38(48)51-33/h8-17,19-21,33,45H,18,22H2,1-7H3,(H,41,46)(H,43,47,48).
What are the key properties of 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide?
3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide has a molecular weight of 706.87 g/mol, XLogP of 8.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-4-hydroxybenzamide is sourced from PubChem (CID 18537586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).