methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate

C10H10N2O2S2 — CID 43617915

IUPACmethyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ccc2scnc2c1N
InChIInChI=1S/C10H10N2O2S2/c1-14-8(13)4-15-6-2-3-7-10(9(6)11)12-5-16-7/h2-3,5H,4,11H2,1H3
InChIKeyWEMNTPFZMAJOIW-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate

methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate (PubChem CID 43617915) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate
PubChem CID43617915
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Namemethyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1ccc2scnc2c1N
InChIInChI=1S/C10H10N2O2S2/c1-14-8(13)4-15-6-2-3-7-10(9(6)11)12-5-16-7/h2-3,5H,4,11H2,1H3
InChIKeyWEMNTPFZMAJOIW-UHFFFAOYSA-N
XLogP2.14
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate (CID 43617915) is methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate is COC(=O)CSc1ccc2scnc2c1N.
What is the InChIKey of methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate?
The InChIKey is WEMNTPFZMAJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-14-8(13)4-15-6-2-3-7-10(9(6)11)12-5-16-7/h2-3,5H,4,11H2,1H3.
What are the key properties of methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate?
methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate has a molecular weight of 254.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 43617915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).