2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one

C16H12ClNOS2 — CID 43412942

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNOS2/c1-10(15(19)11-6-8-12(17)9-7-11)20-16-18-13-4-2-3-5-14(13)21-16/h2-10H,1H3
InChIKeyJYVBLRDWQKMANY-UHFFFAOYSA-N
MW333.87 g/mol
LogP5.31
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one (PubChem CID 43412942) has the molecular formula C16H12ClNOS2 and a molecular weight of 333.87 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
PubChem CID43412942
Molecular FormulaC16H12ClNOS2
Molecular Weight333.87 g/mol
Exact Mass333.00
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNOS2/c1-10(15(19)11-6-8-12(17)9-7-11)20-16-18-13-4-2-3-5-14(13)21-16/h2-10H,1H3
InChIKeyJYVBLRDWQKMANY-UHFFFAOYSA-N
XLogP5.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
CID 7865199
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
[1,3-benzothiazol-2-ylsulfanyl(phenyl)methyl] 4-chlorobenzoate
CID 3762503
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
CID 135624586
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7465377
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one (CID 43412942) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one is CC(Sc1nc2ccccc2s1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one?
The InChIKey is JYVBLRDWQKMANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS2/c1-10(15(19)11-6-8-12(17)9-7-11)20-16-18-13-4-2-3-5-14(13)21-16/h2-10H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one has a molecular weight of 333.87 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 43412942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).