N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine

C13H16N2O3S2 — CID 79518186

IUPACN-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c1-2-18-10-3-4-11-12(7-10)19-13(15-11)14-9-5-6-20(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyFENDFVXLHTXUMK-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.29
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine

N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine (PubChem CID 79518186) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
PubChem CID79518186
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c1-2-18-10-3-4-11-12(7-10)19-13(15-11)14-9-5-6-20(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyFENDFVXLHTXUMK-UHFFFAOYSA-N
XLogP2.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79515182
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
CID 79534163
6-ethoxy-N-(1-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 79518738
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine (CID 79518186) is N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine is CCOc1ccc2nc(NC3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The InChIKey is FENDFVXLHTXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-2-18-10-3-4-11-12(7-10)19-13(15-11)14-9-5-6-20(16,17)8-9/h3-4,7,9H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine has a molecular weight of 312.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79518186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).