[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol

C21H21ClFNO2S — CID 10811291

IUPAC[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol
SMILESOC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1
InChIInChI=1S/C21H21ClFNO2S/c22-17-11-15(7-8-16(17)21(25)13-4-2-1-3-5-13)26-12-20-24-18-10-14(23)6-9-19(18)27-20/h6-11,13,21,25H,1-5,12H2
InChIKeyFTXZUKCRNQLBGS-UHFFFAOYSA-N
MW405.92 g/mol
LogP6.28
Rot. Bonds5

About [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol

[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol (PubChem CID 10811291) has the molecular formula C21H21ClFNO2S and a molecular weight of 405.92 g/mol. Its IUPAC name is [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol.

Molecular Properties

Compound Name[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol
PubChem CID10811291
Molecular FormulaC21H21ClFNO2S
Molecular Weight405.92 g/mol
Exact Mass405.10
IUPAC Name[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol
SMILESOC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1
InChIInChI=1S/C21H21ClFNO2S/c22-17-11-15(7-8-16(17)21(25)13-4-2-1-3-5-13)26-12-20-24-18-10-14(23)6-9-19(18)27-20/h6-11,13,21,25H,1-5,12H2
InChIKeyFTXZUKCRNQLBGS-UHFFFAOYSA-N
XLogP6.28
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.92
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol?
The IUPAC name of [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol (CID 10811291) is [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol.
What is the SMILES notation for [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol?
The canonical SMILES for [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol is OC(c1ccc(OCc2nc3cc(F)ccc3s2)cc1Cl)C1CCCCC1.
What is the InChIKey of [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol?
The InChIKey is FTXZUKCRNQLBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO2S/c22-17-11-15(7-8-16(17)21(25)13-4-2-1-3-5-13)26-12-20-24-18-10-14(23)6-9-19(18)27-20/h6-11,13,21,25H,1-5,12H2.
What are the key properties of [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol?
[2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol has a molecular weight of 405.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]phenyl]-cyclohexylmethanol is sourced from PubChem (CID 10811291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).