4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one

C24H27NO2S — CID 163449715

IUPAC4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C)c3)cc2s1
InChIInChI=1S/C24H27NO2S/c1-16-13-18(8-10-21(16)19-5-3-4-6-19)15-27-20-9-11-22-23(14-20)28-24(25-22)12-7-17(2)26/h8-11,13-14,19H,3-7,12,15H2,1-2H3
InChIKeyWDNXNQVABCJRIJ-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.36
Rot. Bonds7

About 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one

4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one (PubChem CID 163449715) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one
PubChem CID163449715
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C)c3)cc2s1
InChIInChI=1S/C24H27NO2S/c1-16-13-18(8-10-21(16)19-5-3-4-6-19)15-27-20-9-11-22-23(14-20)28-24(25-22)12-7-17(2)26/h8-11,13-14,19H,3-7,12,15H2,1-2H3
InChIKeyWDNXNQVABCJRIJ-UHFFFAOYSA-N
XLogP6.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one?
The IUPAC name of 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one (CID 163449715) is 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one.
What is the SMILES notation for 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one?
The canonical SMILES for 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one is CC(=O)CCc1nc2ccc(OCc3ccc(C4CCCC4)c(C)c3)cc2s1.
What is the InChIKey of 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one?
The InChIKey is WDNXNQVABCJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-16-13-18(8-10-21(16)19-5-3-4-6-19)15-27-20-9-11-22-23(14-20)28-24(25-22)12-7-17(2)26/h8-11,13-14,19H,3-7,12,15H2,1-2H3.
What are the key properties of 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one?
4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one has a molecular weight of 393.55 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-cyclopentyl-3-methylphenyl)methoxy]-1,3-benzothiazol-2-yl]butan-2-one is sourced from PubChem (CID 163449715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).