N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide

C12H13N3OS — CID 169465623

IUPACN-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc2sc(N)nc12
InChIInChI=1S/C12H13N3OS/c1-8(16)14-7-3-5-9-4-2-6-10-11(9)15-12(13)17-10/h2-6H,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCDAYDVQPNLBXHB-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.03
Rot. Bonds3

About N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide

N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide (PubChem CID 169465623) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide
PubChem CID169465623
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cccc2sc(N)nc12
InChIInChI=1S/C12H13N3OS/c1-8(16)14-7-3-5-9-4-2-6-10-11(9)15-12(13)17-10/h2-6H,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyCDAYDVQPNLBXHB-UHFFFAOYSA-N
XLogP2.03
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide (CID 169465623) is N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1cccc2sc(N)nc12.
What is the InChIKey of N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide?
The InChIKey is CDAYDVQPNLBXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(16)14-7-3-5-9-4-2-6-10-11(9)15-12(13)17-10/h2-6H,7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide?
N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide has a molecular weight of 247.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).