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

C11H12N2O2S2 — CID 43617652

IUPACmethyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc2scnc2c1N
InChIInChI=1S/C11H12N2O2S2/c1-15-9(14)4-5-16-7-2-3-8-11(10(7)12)13-6-17-8/h2-3,6H,4-5,12H2,1H3
InChIKeyHRYFFSKWMSSCMX-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.53
Rot. Bonds4

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

methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate (PubChem CID 43617652) has the molecular formula C11H12N2O2S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate
PubChem CID43617652
Molecular FormulaC11H12N2O2S2
Molecular Weight268.36 g/mol
Exact Mass268.03
IUPAC Namemethyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccc2scnc2c1N
InChIInChI=1S/C11H12N2O2S2/c1-15-9(14)4-5-16-7-2-3-8-11(10(7)12)13-6-17-8/h2-3,6H,4-5,12H2,1H3
InChIKeyHRYFFSKWMSSCMX-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate (CID 43617652) is methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate is COC(=O)CCSc1ccc2scnc2c1N.
What is the InChIKey of methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The InChIKey is HRYFFSKWMSSCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S2/c1-15-9(14)4-5-16-7-2-3-8-11(10(7)12)13-6-17-8/h2-3,6H,4-5,12H2,1H3.
What are the key properties of methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate 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 methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 43617652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).