1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one

C19H14Cl2N2OS2 — CID 174833116

IUPAC1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
SMILESO=C(CCc1nc2ccc(Cl)cc2s1)CCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14Cl2N2OS2/c20-11-1-5-14-16(9-11)25-18(22-14)7-3-13(24)4-8-19-23-15-6-2-12(21)10-17(15)26-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyYWPKRDORXPUFQI-UHFFFAOYSA-N
MW421.37 g/mol
LogP6.35
Rot. Bonds6

About 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one

1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one (PubChem CID 174833116) has the molecular formula C19H14Cl2N2OS2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
PubChem CID174833116
Molecular FormulaC19H14Cl2N2OS2
Molecular Weight421.37 g/mol
Exact Mass419.99
IUPAC Name1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one
SMILESO=C(CCc1nc2ccc(Cl)cc2s1)CCc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H14Cl2N2OS2/c20-11-1-5-14-16(9-11)25-18(22-14)7-3-13(24)4-8-19-23-15-6-2-12(21)10-17(15)26-19/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyYWPKRDORXPUFQI-UHFFFAOYSA-N
XLogP6.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide
CID 142442834
(6-chloro-1,3-benzothiazol-2-yl)methylphosphonic acid
CID 122438694
4-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]aniline
CID 115340106
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 79525109
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
N-[3-(6-chloro-1,3-benzothiazol-2-yl)propyl]-2-cyclopentylacetamide
CID 142442719
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
5-[2-(6-chloro-1,3-benzothiazol-2-yl)ethyl]-2-methoxyphenol
CID 169091134
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one?
The IUPAC name of 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one (CID 174833116) is 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one.
What is the SMILES notation for 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one?
The canonical SMILES for 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one is O=C(CCc1nc2ccc(Cl)cc2s1)CCc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one?
The InChIKey is YWPKRDORXPUFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2OS2/c20-11-1-5-14-16(9-11)25-18(22-14)7-3-13(24)4-8-19-23-15-6-2-12(21)10-17(15)26-19/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one?
1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one has a molecular weight of 421.37 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(6-chloro-1,3-benzothiazol-2-yl)pentan-3-one is sourced from PubChem (CID 174833116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).