3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide

C11H8N4OS — CID 75082550

IUPAC3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=CN)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H8N4OS/c12-5-7(6-13)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-5H,12H2,(H,14,15,16)
InChIKeyKDUSXDCZRCEBJZ-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.60
Rot. Bonds2

About 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide

3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide (PubChem CID 75082550) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
PubChem CID75082550
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide
SMILESN#CC(=CN)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C11H8N4OS/c12-5-7(6-13)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-5H,12H2,(H,14,15,16)
InChIKeyKDUSXDCZRCEBJZ-UHFFFAOYSA-N
XLogP1.60
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide 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

N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 2787362
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(4-nitrophenyl)prop-2-enamide
CID 44885960
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
(E)-N-(1,3-benzothiazol-2-yl)-3-(5-benzylsulfanylfuran-2-yl)-2-cyanoprop-2-enamide
CID 46257307
(E)-2-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 19174174
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
(Z)-N-(1,3-benzothiazol-2-yl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 154699140
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
3,5-diamino-N-(1,3-benzothiazol-2-yl)benzamide
CID 61092934
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide (CID 75082550) is 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide is N#CC(=CN)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is KDUSXDCZRCEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c12-5-7(6-13)10(16)15-11-14-8-3-1-2-4-9(8)17-11/h1-5H,12H2,(H,14,15,16).
What are the key properties of 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide?
3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 244.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzothiazol-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 75082550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).