ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate

C12H14N2O2S2 — CID 43618254

IUPACethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14N2O2S2/c1-3-16-12(15)6-17-10-5-9-11(4-8(10)13)18-7(2)14-9/h4-5H,3,6,13H2,1-2H3
InChIKeyCDTBGXFITDDWNZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate

ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate (PubChem CID 43618254) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate
PubChem CID43618254
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Nameethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1cc2nc(C)sc2cc1N
InChIInChI=1S/C12H14N2O2S2/c1-3-16-12(15)6-17-10-5-9-11(4-8(10)13)18-7(2)14-9/h4-5H,3,6,13H2,1-2H3
InChIKeyCDTBGXFITDDWNZ-UHFFFAOYSA-N
XLogP2.84
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.84
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

methyl 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 43617648
2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110823572
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
ethyl 3-(2-methyl-1,3-benzothiazol-6-yl)-3-oxopropanoate
CID 11425532
ethyl 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetate
CID 24705602
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
ethyl 2-[2-amino-5-(methylcarbamoyl)phenyl]sulfanylacetate
CID 63357249
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
5-(4-ethoxyphenoxy)-2-methyl-1,3-benzothiazol-6-amine
CID 43450646
2-methyl-5-pyrazin-2-ylsulfanyl-1,3-benzothiazol-6-amine
CID 55249867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate (CID 43618254) is ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate is CCOC(=O)CSc1cc2nc(C)sc2cc1N.
What is the InChIKey of ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The InChIKey is CDTBGXFITDDWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-3-16-12(15)6-17-10-5-9-11(4-8(10)13)18-7(2)14-9/h4-5H,3,6,13H2,1-2H3.
What are the key properties of ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate?
ethyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate has a molecular weight of 282.39 g/mol, XLogP of 2.84, 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-2-methyl-1,3-benzothiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 43618254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).