1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one

C38H39ClN2O4S2 — CID 163428167

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
SMILESCCC(=O)CCc1ccc(O)c(C)c1.CCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.Clc1nc2ccccc2s1
InChIInChI=1S/C19H19NO2S.C12H16O2.C7H4ClNS/c1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19;1-3-11(13)6-4-10-5-7-12(14)9(2)8-10;8-7-9-5-3-1-2-4-6(5)10-7/h4-7,9,11-12H,3,8,10H2,1-2H3;5,7-8,14H,3-4,6H2,1-2H3;1-4H
InChIKeyAOGZYMIOKQRXBQ-UHFFFAOYSA-N
MW687.33 g/mol
LogP10.87
Rot. Bonds10

About 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one

1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one (PubChem CID 163428167) has the molecular formula C38H39ClN2O4S2 and a molecular weight of 687.33 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
PubChem CID163428167
Molecular FormulaC38H39ClN2O4S2
Molecular Weight687.33 g/mol
Exact Mass686.20
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one
SMILESCCC(=O)CCc1ccc(O)c(C)c1.CCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.Clc1nc2ccccc2s1
InChIInChI=1S/C19H19NO2S.C12H16O2.C7H4ClNS/c1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19;1-3-11(13)6-4-10-5-7-12(14)9(2)8-10;8-7-9-5-3-1-2-4-6(5)10-7/h4-7,9,11-12H,3,8,10H2,1-2H3;5,7-8,14H,3-4,6H2,1-2H3;1-4H
InChIKeyAOGZYMIOKQRXBQ-UHFFFAOYSA-N
XLogP10.87
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.33
LogP ≤ 510.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
CID 163668633
4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
CID 163427192
1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 163765197
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
1-(3-chloro-4-hydroxyphenyl)pentan-3-one
CID 154645816
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798
(2-chloro-1,3-benzothiazol-6-yl)methanesulfinate;4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenol;[2-[4-[3-hydroxy-3-(trifluoromethyl)pentyl]-2-methoxyphenoxy]-1,3-benzothiazol-6-yl]methanesulfinate
CID 163890785
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one (CID 163428167) is 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one is CCC(=O)CCc1ccc(O)c(C)c1.CCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.Clc1nc2ccccc2s1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one?
The InChIKey is AOGZYMIOKQRXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S.C12H16O2.C7H4ClNS/c1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19;1-3-11(13)6-4-10-5-7-12(14)9(2)8-10;8-7-9-5-3-1-2-4-6(5)10-7/h4-7,9,11-12H,3,8,10H2,1-2H3;5,7-8,14H,3-4,6H2,1-2H3;1-4H.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one?
1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one has a molecular weight of 687.33 g/mol, XLogP of 10.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one;2-chloro-1,3-benzothiazole;1-(4-hydroxy-3-methylphenyl)pentan-3-one is sourced from PubChem (CID 163428167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).