2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide

C12H13N3OS3 — CID 22752586

IUPAC2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide
SMILESNC(=S)CN1CC2CSc3ccc(O)cc3N2C1=S
InChIInChI=1S/C12H13N3OS3/c13-11(17)5-14-4-7-6-19-10-2-1-8(16)3-9(10)15(7)12(14)18/h1-3,7,16H,4-6H2,(H2,13,17)
InChIKeyPERGSYUKCRLHQB-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.56
Rot. Bonds2

About 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide

2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide (PubChem CID 22752586) has the molecular formula C12H13N3OS3 and a molecular weight of 311.46 g/mol. Its IUPAC name is 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide
PubChem CID22752586
Molecular FormulaC12H13N3OS3
Molecular Weight311.46 g/mol
Exact Mass311.02
IUPAC Name2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide
SMILESNC(=S)CN1CC2CSc3ccc(O)cc3N2C1=S
InChIInChI=1S/C12H13N3OS3/c13-11(17)5-14-4-7-6-19-10-2-1-8(16)3-9(10)15(7)12(14)18/h1-3,7,16H,4-6H2,(H2,13,17)
InChIKeyPERGSYUKCRLHQB-UHFFFAOYSA-N
XLogP1.56
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide?
The IUPAC name of 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide (CID 22752586) is 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide?
The canonical SMILES for 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide is NC(=S)CN1CC2CSc3ccc(O)cc3N2C1=S.
What is the InChIKey of 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide?
The InChIKey is PERGSYUKCRLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS3/c13-11(17)5-14-4-7-6-19-10-2-1-8(16)3-9(10)15(7)12(14)18/h1-3,7,16H,4-6H2,(H2,13,17).
What are the key properties of 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide?
2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide has a molecular weight of 311.46 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-1-sulfanylidene-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazin-2-yl)ethanethioamide is sourced from PubChem (CID 22752586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).