N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide

C9H8N2OS2 — CID 4523341

IUPACN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C9H8N2OS2/c1-5(12)10-6-2-3-7-8(4-6)14-9(13)11-7/h2-4H,1H3,(H,10,12)(H,11,13)
InChIKeyIIVNZXCXHJAXHD-UHFFFAOYSA-N
MW224.31 g/mol
LogP2.92
Rot. Bonds1

About N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide

N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide (PubChem CID 4523341) has the molecular formula C9H8N2OS2 and a molecular weight of 224.31 g/mol. Its IUPAC name is N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide
PubChem CID4523341
Molecular FormulaC9H8N2OS2
Molecular Weight224.31 g/mol
Exact Mass224.01
IUPAC NameN-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide
SMILESCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C9H8N2OS2/c1-5(12)10-6-2-3-7-8(4-6)14-9(13)11-7/h2-4H,1H3,(H,10,12)(H,11,13)
InChIKeyIIVNZXCXHJAXHD-UHFFFAOYSA-N
XLogP2.92
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothiazolone
CID 13625
6-Amino-2-mercaptobenzothiazole
CID 853584
3-methyl-6-amino-2(3H)-benzothiazolone
CID 10442296
1-(2-fluorophenyl)-3-(2-thioxo-3H-1,3-benzothiazol-6-yl)urea
CID 3003893
(5Z)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 6300280
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)formamide
CID 3624062
2(3H)-Benzothiazolone, 6-amino-
CID 6453329
(2R)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 164618858
N-(3-Allyl-2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)acetamide
CID 677119
Methyl n-(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)carbamate
CID 71495737
2(3H)-Benzothiazolethione, compd. with 2-methyl-2-propanamine (1:1)
CID 6454575
6-Amino-1,3-benzothiazole-2-thiol hydrochloride
CID 165994438

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide (CID 4523341) is N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide is CC(=O)Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is IIVNZXCXHJAXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS2/c1-5(12)10-6-2-3-7-8(4-6)14-9(13)11-7/h2-4H,1H3,(H,10,12)(H,11,13).
What are the key properties of N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide?
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 224.31 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 4523341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).