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

C35H32N2O3S2 — CID 21472439

IUPAC[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol
SMILESOCC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C35H32N2O3S2/c38-21-24-17-19-35(20-18-24,25-9-13-27(14-10-25)39-22-33-36-29-5-1-3-7-31(29)41-33)26-11-15-28(16-12-26)40-23-34-37-30-6-2-4-8-32(30)42-34/h1-16,24,38H,17-23H2
InChIKeyJHBNDDRKTUPFFR-UHFFFAOYSA-N
MW592.79 g/mol
LogP8.53
Rot. Bonds9

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

[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol (PubChem CID 21472439) has the molecular formula C35H32N2O3S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol
PubChem CID21472439
Molecular FormulaC35H32N2O3S2
Molecular Weight592.79 g/mol
Exact Mass592.19
IUPAC Name[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol
SMILESOCC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C35H32N2O3S2/c38-21-24-17-19-35(20-18-24,25-9-13-27(14-10-25)39-22-33-36-29-5-1-3-7-31(29)41-33)26-11-15-28(16-12-26)40-23-34-37-30-6-2-4-8-32(30)42-34/h1-16,24,38H,17-23H2
InChIKeyJHBNDDRKTUPFFR-UHFFFAOYSA-N
XLogP8.53
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The IUPAC name of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol (CID 21472439) is [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol.
What is the SMILES notation for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The canonical SMILES for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol is OCC1CCC(c2ccc(OCc3nc4ccccc4s3)cc2)(c2ccc(OCc3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The InChIKey is JHBNDDRKTUPFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O3S2/c38-21-24-17-19-35(20-18-24,25-9-13-27(14-10-25)39-22-33-36-29-5-1-3-7-31(29)41-33)26-11-15-28(16-12-26)40-23-34-37-30-6-2-4-8-32(30)42-34/h1-16,24,38H,17-23H2.
What are the key properties of [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol?
[4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol has a molecular weight of 592.79 g/mol, XLogP of 8.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]cyclohexyl]methanol is sourced from PubChem (CID 21472439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).