3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one

C13H12N2OS — CID 23737971

IUPAC3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2nc3ccccc3s2)CCC1
InChIInChI=1S/C13H12N2OS/c16-10-5-3-4-9(8-10)14-13-15-11-6-1-2-7-12(11)17-13/h1-2,6-8H,3-5H2,(H,14,15)
InChIKeyGFRUZYSHYNUXCU-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.35
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one

3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one (PubChem CID 23737971) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one
PubChem CID23737971
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one
SMILESO=C1C=C(Nc2nc3ccccc3s2)CCC1
InChIInChI=1S/C13H12N2OS/c16-10-5-3-4-9(8-10)14-13-15-11-6-1-2-7-12(11)17-13/h1-2,6-8H,3-5H2,(H,14,15)
InChIKeyGFRUZYSHYNUXCU-UHFFFAOYSA-N
XLogP3.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one 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

Benzo(d)thiazol-2-amine
CID 8706
Methabenzthiazuron
CID 29216
Benzthiazuron
CID 16007
2-Phenylamino-4-methyl-5-acetylthiazole
CID 735838
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 2360905
2-Guanidinobenzothiazole
CID 17415
N-Methylbenzothiazol-2-amine
CID 28160
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
Anilinobenzothiazole
CID 230981
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
N-Benzothiazol-2-yl-benzamide
CID 689669

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one (CID 23737971) is 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one is O=C1C=C(Nc2nc3ccccc3s2)CCC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one?
The InChIKey is GFRUZYSHYNUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-10-5-3-4-9(8-10)14-13-15-11-6-1-2-7-12(11)17-13/h1-2,6-8H,3-5H2,(H,14,15).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one?
3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one has a molecular weight of 244.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 23737971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).