[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate

C35H30N2O4S2 — CID 57230659

IUPAC[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate
SMILESO=COC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C35H30N2O4S2/c38-23-41-28-17-19-35(20-18-28,24-9-13-26(14-10-24)39-21-33-36-29-5-1-3-7-31(29)42-33)25-11-15-27(16-12-25)40-22-34-37-30-6-2-4-8-32(30)43-34/h1-16,23,28H,17-22H2
InChIKeyPZRDOXLBZLYMDZ-UHFFFAOYSA-N
MW606.77 g/mol
LogP8.47
Rot. Bonds10

About [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate

[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate (PubChem CID 57230659) has the molecular formula C35H30N2O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate.

Molecular Properties

Compound Name[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate
PubChem CID57230659
Molecular FormulaC35H30N2O4S2
Molecular Weight606.77 g/mol
Exact Mass606.16
IUPAC Name[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate
SMILESO=COC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C35H30N2O4S2/c38-23-41-28-17-19-35(20-18-28,24-9-13-26(14-10-24)39-21-33-36-29-5-1-3-7-31(29)42-33)25-11-15-27(16-12-25)40-22-34-37-30-6-2-4-8-32(30)43-34/h1-16,23,28H,17-22H2
InChIKeyPZRDOXLBZLYMDZ-UHFFFAOYSA-N
XLogP8.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate?
The IUPAC name of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate (CID 57230659) is [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate.
What is the SMILES notation for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate?
The canonical SMILES for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate is O=COC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate?
The InChIKey is PZRDOXLBZLYMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O4S2/c38-23-41-28-17-19-35(20-18-28,24-9-13-26(14-10-24)39-21-33-36-29-5-1-3-7-31(29)42-33)25-11-15-27(16-12-25)40-22-34-37-30-6-2-4-8-32(30)43-34/h1-16,23,28H,17-22H2.
What are the key properties of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate?
[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate has a molecular weight of 606.77 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl] formate is sourced from PubChem (CID 57230659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).