N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine

C14H18N2O3S2 — CID 79516069

IUPACN-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NC3CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(9-11)20-14(16-12)15-10-5-7-21(17,18)8-6-10/h3-4,9-10H,2,5-8H2,1H3,(H,15,16)
InChIKeyKUCQTQBFZQBIEL-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.68
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine

N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine (PubChem CID 79516069) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
PubChem CID79516069
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NC3CCS(=O)(=O)CC3)sc2c1
InChIInChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(9-11)20-14(16-12)15-10-5-7-21(17,18)8-6-10/h3-4,9-10H,2,5-8H2,1H3,(H,15,16)
InChIKeyKUCQTQBFZQBIEL-UHFFFAOYSA-N
XLogP2.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.68
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-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
6-ethoxy-N-(oxan-4-yl)-1,3-benzothiazol-2-amine
CID 79518870
N-[(6-ethoxy-1,3-benzothiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79515182
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-(1,1-dioxothian-3-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519118
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 8674496
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-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine (CID 79516069) is N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine is CCOc1ccc2nc(NC3CCS(=O)(=O)CC3)sc2c1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
The InChIKey is KUCQTQBFZQBIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-2-19-11-3-4-12-13(9-11)20-14(16-12)15-10-5-7-21(17,18)8-6-10/h3-4,9-10H,2,5-8H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine?
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine has a molecular weight of 326.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79516069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).