[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate

C16H11NO3S — CID 22373846

IUPAC[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H11NO3S/c1-10(18)20-12-8-6-11(7-9-12)15(19)16-17-13-4-2-3-5-14(13)21-16/h2-9H,1H3
InChIKeyMSQYOEFLROCZMA-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.45
Rot. Bonds3

About [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate

[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate (PubChem CID 22373846) has the molecular formula C16H11NO3S and a molecular weight of 297.34 g/mol. Its IUPAC name is [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
PubChem CID22373846
Molecular FormulaC16H11NO3S
Molecular Weight297.34 g/mol
Exact Mass297.05
IUPAC Name[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H11NO3S/c1-10(18)20-12-8-6-11(7-9-12)15(19)16-17-13-4-2-3-5-14(13)21-16/h2-9H,1H3
InChIKeyMSQYOEFLROCZMA-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
1,3-benzothiazol-2-yl(thiophen-3-yl)methanone
CID 102192370
1,3-benzothiazol-2-yl-[4-[3-(2-methyl-4-pyridinyl)pyrazin-2-yl]oxyphenyl]methanone
CID 58327662
1-[4-[3-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 70937996
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
1-[3-[2-[4-(1,3-benzothiazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 89459508
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
(4-acetylphenyl) 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
CID 9043335

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate?
The IUPAC name of [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate (CID 22373846) is [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate.
What is the SMILES notation for [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate?
The canonical SMILES for [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate?
The InChIKey is MSQYOEFLROCZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3S/c1-10(18)20-12-8-6-11(7-9-12)15(19)16-17-13-4-2-3-5-14(13)21-16/h2-9H,1H3.
What are the key properties of [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate?
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate has a molecular weight of 297.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate is sourced from PubChem (CID 22373846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).