1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one

C15H12N2OS2 — CID 115939134

IUPAC1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2nc3ccccc3s2)cn1
InChIInChI=1S/C15H12N2OS2/c1-2-13(18)11-8-7-10(9-16-11)19-15-17-12-5-3-4-6-14(12)20-15/h3-9H,2H2,1H3
InChIKeyTYTREQCETALTAT-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one

1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one (PubChem CID 115939134) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
PubChem CID115939134
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC Name1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(Sc2nc3ccccc3s2)cn1
InChIInChI=1S/C15H12N2OS2/c1-2-13(18)11-8-7-10(9-16-11)19-15-17-12-5-3-4-6-14(12)20-15/h3-9H,2H2,1H3
InChIKeyTYTREQCETALTAT-UHFFFAOYSA-N
XLogP4.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-ol
CID 115941653
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 115939142
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574
N-[4-[(6-propanoyl-3-pyridinyl)sulfanyl]phenyl]acetamide
CID 115939141
4-(1,3-benzothiazol-2-ylsulfanyl)-2-bromobenzoic acid
CID 107282625
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
1-(5-propylsulfanyl-2-pyridinyl)propan-1-one
CID 112583931
1-[5-(1H-1,2,4-triazol-5-ylsulfanyl)-2-pyridinyl]propan-1-one
CID 112583937
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
6-(1,3-benzothiazol-2-ylsulfanyl)pyridazine-3-carboxylic acid
CID 54919493
[6-(1,3-benzothiazol-2-ylsulfanyl)-3-pyridinyl]methanol
CID 80651110
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one (CID 115939134) is 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(Sc2nc3ccccc3s2)cn1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
The InChIKey is TYTREQCETALTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-2-13(18)11-8-7-10(9-16-11)19-15-17-12-5-3-4-6-14(12)20-15/h3-9H,2H2,1H3.
What are the key properties of 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one?
1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one has a molecular weight of 300.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-ylsulfanyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 115939134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).