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

C39H42N2O4S2 — CID 163668633

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H23NO2S.C19H19NO2S/c1-4-20(3,22)12-11-15-9-10-17(14(2)13-15)23-19-21-16-7-5-6-8-18(16)24-19;1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19/h5-10,13,22H,4,11-12H2,1-3H3;4-7,9,11-12H,3,8,10H2,1-2H3
InChIKeyJAPMTQLBWAJJHW-UHFFFAOYSA-N
MW666.91 g/mol
LogP10.80
Rot. Bonds12

About 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

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 (PubChem CID 163668633) has the molecular formula C39H42N2O4S2 and a molecular weight of 666.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
PubChem CID163668633
Molecular FormulaC39H42N2O4S2
Molecular Weight666.91 g/mol
Exact Mass666.26
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
SMILESCCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H23NO2S.C19H19NO2S/c1-4-20(3,22)12-11-15-9-10-17(14(2)13-15)23-19-21-16-7-5-6-8-18(16)24-19;1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19/h5-10,13,22H,4,11-12H2,1-3H3;4-7,9,11-12H,3,8,10H2,1-2H3
InChIKeyJAPMTQLBWAJJHW-UHFFFAOYSA-N
XLogP10.80
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
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
4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798
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-[(4,6-difluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]-3-methoxyphenyl]-3-methylpentan-3-ol;methane;1-[3-methoxy-4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-3-methylpentan-3-ol
CID 163622929
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
N-(1,3-benzothiazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)propanamide
CID 2071811
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.CCC(C)(O)CCc1ccc(Oc2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is JAPMTQLBWAJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S.C19H19NO2S/c1-4-20(3,22)12-11-15-9-10-17(14(2)13-15)23-19-21-16-7-5-6-8-18(16)24-19;1-3-15(21)10-8-14-9-11-17(13(2)12-14)22-19-20-16-6-4-5-7-18(16)23-19/h5-10,13,22H,4,11-12H2,1-3H3;4-7,9,11-12H,3,8,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 666.91 g/mol, XLogP of 10.80, 12 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]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one is sourced from PubChem (CID 163668633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).