ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate

C20H20N2O5S2 — CID 18560925

IUPACethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C20H20N2O5S2/c1-3-27-19(24)14-9-10-16-17(13-14)28-20(22(16)2)21-18(23)11-12-29(25,26)15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3/b21-20-
InChIKeyNTJYEEJJRAGMMA-MRCUWXFGSA-N
MW432.52 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 18560925) has the molecular formula C20H20N2O5S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID18560925
Molecular FormulaC20H20N2O5S2
Molecular Weight432.52 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C
InChIInChI=1S/C20H20N2O5S2/c1-3-27-19(24)14-9-10-16-17(13-14)28-20(22(16)2)21-18(23)11-12-29(25,26)15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3/b21-20-
InChIKeyNTJYEEJJRAGMMA-MRCUWXFGSA-N
XLogP2.71
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate 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 ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate (CID 18560925) is ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCS(=O)(=O)c1ccccc1)n2C.
What is the InChIKey of ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is NTJYEEJJRAGMMA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O5S2/c1-3-27-19(24)14-9-10-16-17(13-14)28-20(22(16)2)21-18(23)11-12-29(25,26)15-7-5-4-6-8-15/h4-10,13H,3,11-12H2,1-2H3/b21-20-.
What are the key properties of ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(benzenesulfonyl)propanoylimino]-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18560925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).