methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate

C9H9NO2S2 — CID 139620868

IUPACmethyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
SMILESCOC(=O)N1c2ccccc2SC1S
InChIInChI=1S/C9H9NO2S2/c1-12-8(11)10-6-4-2-3-5-7(6)14-9(10)13/h2-5,9,13H,1H3
InChIKeyREWYPSQTQNIICL-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.58
Rot. Bonds

About methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate

methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate (PubChem CID 139620868) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
PubChem CID139620868
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Namemethyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate
SMILESCOC(=O)N1c2ccccc2SC1S
InChIInChI=1S/C9H9NO2S2/c1-12-8(11)10-6-4-2-3-5-7(6)14-9(10)13/h2-5,9,13H,1H3
InChIKeyREWYPSQTQNIICL-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate?
The IUPAC name of methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate (CID 139620868) is methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate.
What is the SMILES notation for methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate?
The canonical SMILES for methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate is COC(=O)N1c2ccccc2SC1S.
What is the InChIKey of methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate?
The InChIKey is REWYPSQTQNIICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-12-8(11)10-6-4-2-3-5-7(6)14-9(10)13/h2-5,9,13H,1H3.
What are the key properties of methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate?
methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanyl-2H-1,3-benzothiazole-3-carboxylate is sourced from PubChem (CID 139620868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).