2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone

C15H11NOSSe — CID 14900592

IUPAC2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone
SMILESO=C(C[Se]c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C15H11NOSSe/c17-13(11-6-2-1-3-7-11)10-19-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2
InChIKeyNUHCJOVLMOZGND-UHFFFAOYSA-N
MW332.29 g/mol
LogP2.93
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone

2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone (PubChem CID 14900592) has the molecular formula C15H11NOSSe and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone
PubChem CID14900592
Molecular FormulaC15H11NOSSe
Molecular Weight332.29 g/mol
Exact Mass332.97
IUPAC Name2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone
SMILESO=C(C[Se]c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C15H11NOSSe/c17-13(11-6-2-1-3-7-11)10-19-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2
InChIKeyNUHCJOVLMOZGND-UHFFFAOYSA-N
XLogP2.93
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
(4S)-4-(1,3-benzothiazol-2-yl)-6,6-difluoro-1-phenylhexan-1-one
CID 164673920
(E)-3-(1,3-benzothiazol-2-yl)-2-phenylprop-2-enoic acid
CID 13082335
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
phenacyl 2-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylacetate
CID 6500447
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-[4-(1,3-benzothiazol-2-yl)phenyl]ethanone
CID 11821106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone (CID 14900592) is 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone is O=C(C[Se]c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone?
The InChIKey is NUHCJOVLMOZGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOSSe/c17-13(11-6-2-1-3-7-11)10-19-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone?
2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone has a molecular weight of 332.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylselanyl)-1-phenylethanone is sourced from PubChem (CID 14900592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).