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

C34H29Cl3N2O4S2 — CID 163427192

IUPAC4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(O)c(Cl)c1.CC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(Cl)c1.Clc1nc2ccccc2s1
InChIInChI=1S/C17H14ClNO2S.C10H11ClO2.C7H4ClNS/c1-11(20)6-7-12-8-9-15(13(18)10-12)21-17-19-14-4-2-3-5-16(14)22-17;1-7(12)2-3-8-4-5-10(13)9(11)6-8;8-7-9-5-3-1-2-4-6(5)10-7/h2-5,8-10H,6-7H2,1H3;4-6,13H,2-3H2,1H3;1-4H
InChIKeyANNKTKVKSGWDHF-UHFFFAOYSA-N
MW700.11 g/mol
LogP10.78
Rot. Bonds8

About 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

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 (PubChem CID 163427192) has the molecular formula C34H29Cl3N2O4S2 and a molecular weight of 700.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
PubChem CID163427192
Molecular FormulaC34H29Cl3N2O4S2
Molecular Weight700.11 g/mol
Exact Mass698.06
IUPAC Name4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
SMILESCC(=O)CCc1ccc(O)c(Cl)c1.CC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(Cl)c1.Clc1nc2ccccc2s1
InChIInChI=1S/C17H14ClNO2S.C10H11ClO2.C7H4ClNS/c1-11(20)6-7-12-8-9-15(13(18)10-12)21-17-19-14-4-2-3-5-16(14)22-17;1-7(12)2-3-8-4-5-10(13)9(11)6-8;8-7-9-5-3-1-2-4-6(5)10-7/h2-5,8-10H,6-7H2,1H3;4-6,13H,2-3H2,1H3;1-4H
InChIKeyANNKTKVKSGWDHF-UHFFFAOYSA-N
XLogP10.78
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.11
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-methylphenyl]-3-methylpentan-3-ol;1-[4-(1,3-benzothiazol-2-yloxy)-3-methylphenyl]pentan-3-one
CID 163668633
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
CID 154645800
1-[4-(1,3-benzothiazol-2-yloxy)-3-fluorophenyl]-3-methylpentan-3-ol
CID 163618338
1-(1,3-benzothiazol-2-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 65022506
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
CID 107501103
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
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126645092
4-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-1,1,1-trifluoro-2-methylbutan-2-ol
CID 154645798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CCc1ccc(O)c(Cl)c1.CC(=O)CCc1ccc(Oc2nc3ccccc3s2)c(Cl)c1.Clc1nc2ccccc2s1.
What is the InChIKey of 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?
The InChIKey is ANNKTKVKSGWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S.C10H11ClO2.C7H4ClNS/c1-11(20)6-7-12-8-9-15(13(18)10-12)21-17-19-14-4-2-3-5-16(14)22-17;1-7(12)2-3-8-4-5-10(13)9(11)6-8;8-7-9-5-3-1-2-4-6(5)10-7/h2-5,8-10H,6-7H2,1H3;4-6,13H,2-3H2,1H3;1-4H.
What are the key properties of 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?
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 has a molecular weight of 700.11 g/mol, XLogP of 10.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163427192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).