ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate

C12H11NO4S2 — CID 70435768

IUPACethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(SOC(C)=O)nc2c1
InChIInChI=1S/C12H11NO4S2/c1-3-16-11(15)8-4-5-10-9(6-8)13-12(18-10)19-17-7(2)14/h4-6H,3H2,1-2H3
InChIKeyLHGSXJJYGFZROX-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate

ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate (PubChem CID 70435768) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate
PubChem CID70435768
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Nameethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate
SMILESCCOC(=O)c1ccc2sc(SOC(C)=O)nc2c1
InChIInChI=1S/C12H11NO4S2/c1-3-16-11(15)8-4-5-10-9(6-8)13-12(18-10)19-17-7(2)14/h4-6H,3H2,1-2H3
InChIKeyLHGSXJJYGFZROX-UHFFFAOYSA-N
XLogP3.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 67822349
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 5-[(5-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2H-triazole-4-carboxylate
CID 153065522
ethyl 2-amino-1,3-benzothiazole-6-carboxylate;methanimine
CID 164572058
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
ethyl 3-methoxyquinoxaline-6-carboxylate
CID 89443102
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
1-(2-ethyl-1,3-benzothiazol-5-yl)ethanone
CID 84673454
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
propan-2-yl 2-methyl-1,3-benzothiazole-5-carboxylate
CID 135395328
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate?
The IUPAC name of ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate (CID 70435768) is ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate is CCOC(=O)c1ccc2sc(SOC(C)=O)nc2c1.
What is the InChIKey of ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate?
The InChIKey is LHGSXJJYGFZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c1-3-16-11(15)8-4-5-10-9(6-8)13-12(18-10)19-17-7(2)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate?
ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyloxysulfanyl-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 70435768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).