ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate

C11H12N2O2S2 — CID 743902

IUPACethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H12N2O2S2/c1-2-15-10(14)6-16-11-13-8-4-3-7(12)5-9(8)17-11/h3-5H,2,6,12H2,1H3
InChIKeyUTKWGIMCGGXPMY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.53
Rot. Bonds4

About ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate

ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 743902) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID743902
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Nameethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H12N2O2S2/c1-2-15-10(14)6-16-11-13-8-4-3-7(12)5-9(8)17-11/h3-5H,2,6,12H2,1H3
InChIKeyUTKWGIMCGGXPMY-UHFFFAOYSA-N
XLogP2.53
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Benzothiazolylthio)acetic acid
CID 80525
N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
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
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
2-(Ethyldisulfanyl)-1,3-benzothiazole
CID 21292518
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
2-(2-Benzothiazolylthio)ethanol
CID 20790
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
Benzothiazol-2-YL-acetic acid ethyl ester
CID 359796
2-(Ethylthio)benzothiazole
CID 75993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 743902) is ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is UTKWGIMCGGXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-2-15-10(14)6-16-11-13-8-4-3-7(12)5-9(8)17-11/h3-5H,2,6,12H2,1H3.
What are the key properties of ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate?
ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 268.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 743902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).