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

C14H18N2O3S2 — CID 79515182

IUPACN-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1ccc2nc(CNC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(7-11)20-14(16-12)8-15-10-5-6-21(17,18)9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyMGSMLNQLHAOPEA-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.97
Rot. Bonds5

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

N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 79515182) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID79515182
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCOc1ccc2nc(CNC3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(7-11)20-14(16-12)8-15-10-5-6-21(17,18)9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3
InChIKeyMGSMLNQLHAOPEA-UHFFFAOYSA-N
XLogP1.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79518186
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
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
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 60873517
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
1-cyclopropyl-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanamine
CID 79518771
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749

Frequently Asked Questions

What is the IUPAC name of N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (CID 79515182) is N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is CCOc1ccc2nc(CNC3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is MGSMLNQLHAOPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(7-11)20-14(16-12)8-15-10-5-6-21(17,18)9-10/h3-4,7,10,15H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 326.44 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 79515182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).