1,3-benzothiazol-2-ylmethyl acetate

C10H9NO2S — CID 2304534

IUPAC1,3-benzothiazol-2-ylmethyl acetate
SMILESCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c1-7(12)13-6-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3
InChIKeyWETWJLYPOUEQMO-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.36
Rot. Bonds2

About 1,3-benzothiazol-2-ylmethyl acetate

1,3-benzothiazol-2-ylmethyl acetate (PubChem CID 2304534) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl acetate
PubChem CID2304534
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name1,3-benzothiazol-2-ylmethyl acetate
SMILESCC(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C10H9NO2S/c1-7(12)13-6-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3
InChIKeyWETWJLYPOUEQMO-UHFFFAOYSA-N
XLogP2.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Morpholino)thiobenzothiazole
CID 7619
2-Methylbenzothiazole
CID 8446
2-(4-Morpholinyldithio)benzothiazole
CID 7231
2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
2-(2-Benzothiazolylthio)acetic acid
CID 80525
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
Ethyl 1,3-benzothiazole-2-carboxylate
CID 640708
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
AW-464
CID 482697
2-(2-Benzothiazolylthio)ethanol
CID 20790
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl acetate (CID 2304534) is 1,3-benzothiazol-2-ylmethyl acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl acetate is CC(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl acetate?
The InChIKey is WETWJLYPOUEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-7(12)13-6-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl acetate?
1,3-benzothiazol-2-ylmethyl acetate has a molecular weight of 207.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl acetate is sourced from PubChem (CID 2304534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).