6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole

C19H26FNOS — CID 67809801

IUPAC6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole
SMILESCCCCCC1CCC(COc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C19H26FNOS/c1-2-3-4-5-14-6-8-15(9-7-14)13-22-19-21-17-11-10-16(20)12-18(17)23-19/h10-12,14-15H,2-9,13H2,1H3
InChIKeyMGAPAEOCDQGPJU-UHFFFAOYSA-N
MW335.49 g/mol
LogP6.20
Rot. Bonds7

About 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole

6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole (PubChem CID 67809801) has the molecular formula C19H26FNOS and a molecular weight of 335.49 g/mol. Its IUPAC name is 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole
PubChem CID67809801
Molecular FormulaC19H26FNOS
Molecular Weight335.49 g/mol
Exact Mass335.17
IUPAC Name6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole
SMILESCCCCCC1CCC(COc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C19H26FNOS/c1-2-3-4-5-14-6-8-15(9-7-14)13-22-19-21-17-11-10-16(20)12-18(17)23-19/h10-12,14-15H,2-9,13H2,1H3
InChIKeyMGAPAEOCDQGPJU-UHFFFAOYSA-N
XLogP6.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole (CID 67809801) is 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole is CCCCCC1CCC(COc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole?
The InChIKey is MGAPAEOCDQGPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNOS/c1-2-3-4-5-14-6-8-15(9-7-14)13-22-19-21-17-11-10-16(20)12-18(17)23-19/h10-12,14-15H,2-9,13H2,1H3.
What are the key properties of 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole?
6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole has a molecular weight of 335.49 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-pentylcyclohexyl)methoxy]-1,3-benzothiazole is sourced from PubChem (CID 67809801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).