N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine

C13H16N2O3S2 — CID 79519118

IUPACN-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NC3CCCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c1-18-10-4-5-11-12(7-10)19-13(15-11)14-9-3-2-6-20(16,17)8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyQOFAQJVUXQYEHN-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.29
Rot. Bonds3

About N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine

N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine (PubChem CID 79519118) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
PubChem CID79519118
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2nc(NC3CCCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C13H16N2O3S2/c1-18-10-4-5-11-12(7-10)19-13(15-11)14-9-3-2-6-20(16,17)8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15)
InChIKeyQOFAQJVUXQYEHN-UHFFFAOYSA-N
XLogP2.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79518186
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
6-bromo-N-(1,1-dioxothiolan-3-yl)-1,3-benzothiazol-2-amine
CID 79534163
N-(3,5-dimethylcyclohexyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79518457
6-methoxy-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 71628391
N-cyclohexyl-6-[[5-(5-methoxy-3-pyridinyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 89225564
6-methoxy-N-(2-methylcycloheptyl)-1,3-benzothiazol-2-amine
CID 79518605
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine (CID 79519118) is N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine is COc1ccc2nc(NC3CCCS(=O)(=O)C3)sc2c1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is QOFAQJVUXQYEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-18-10-4-5-11-12(7-10)19-13(15-11)14-9-3-2-6-20(16,17)8-9/h4-5,7,9H,2-3,6,8H2,1H3,(H,14,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine?
N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 312.42 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79519118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).