2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone

C13H10N2OS2 — CID 2117320

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc[nH]1
InChIInChI=1S/C13H10N2OS2/c16-11(9-5-3-7-14-9)8-17-13-15-10-4-1-2-6-12(10)18-13/h1-7,14H,8H2
InChIKeyVXEXEGFAURHLBR-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.60
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 2117320) has the molecular formula C13H10N2OS2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
PubChem CID2117320
Molecular FormulaC13H10N2OS2
Molecular Weight274.37 g/mol
Exact Mass274.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(CSc1nc2ccccc2s1)c1ccc[nH]1
InChIInChI=1S/C13H10N2OS2/c16-11(9-5-3-7-14-9)8-17-13-15-10-4-1-2-6-12(10)18-13/h1-7,14H,8H2
InChIKeyVXEXEGFAURHLBR-UHFFFAOYSA-N
XLogP3.60
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
2-(1,3-benzothiazol-2-ylsulfanyl)-N-chloro-N-phenylacetamide
CID 89019397
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 7756761

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone (CID 2117320) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone is O=C(CSc1nc2ccccc2s1)c1ccc[nH]1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is VXEXEGFAURHLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS2/c16-11(9-5-3-7-14-9)8-17-13-15-10-4-1-2-6-12(10)18-13/h1-7,14H,8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 274.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2117320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).