2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide

C18H17N3OS2 — CID 22752431

IUPAC2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide
SMILESNC(=O)CN1CC2(c3ccccc3)CSc3ccccc3N2C1=S
InChIInChI=1S/C18H17N3OS2/c19-16(22)10-20-11-18(13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)21(18)17(20)23/h1-9H,10-12H2,(H2,19,22)
InChIKeyHFDFCBVWOFIFKR-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.58
Rot. Bonds3

About 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide

2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide (PubChem CID 22752431) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide.

Molecular Properties

Compound Name2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide
PubChem CID22752431
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide
SMILESNC(=O)CN1CC2(c3ccccc3)CSc3ccccc3N2C1=S
InChIInChI=1S/C18H17N3OS2/c19-16(22)10-20-11-18(13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)21(18)17(20)23/h1-9H,10-12H2,(H2,19,22)
InChIKeyHFDFCBVWOFIFKR-UHFFFAOYSA-N
XLogP2.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide?
The IUPAC name of 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide (CID 22752431) is 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide.
What is the SMILES notation for 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide?
The canonical SMILES for 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide is NC(=O)CN1CC2(c3ccccc3)CSc3ccccc3N2C1=S.
What is the InChIKey of 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide?
The InChIKey is HFDFCBVWOFIFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c19-16(22)10-20-11-18(13-6-2-1-3-7-13)12-24-15-9-5-4-8-14(15)21(18)17(20)23/h1-9H,10-12H2,(H2,19,22).
What are the key properties of 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide?
2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide has a molecular weight of 355.49 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-phenyl-1-sulfanylidene-3,4-dihydroimidazo[5,1-c][1,4]benzothiazin-2-yl)acetamide is sourced from PubChem (CID 22752431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).