ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C21H22N2O5S2 — CID 16822957

IUPACethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(=O)(=O)CC)c1)n2CC
InChIInChI=1S/C21H22N2O5S2/c1-4-23-17-11-10-15(20(25)28-5-2)13-18(17)29-21(23)22-19(24)14-8-7-9-16(12-14)30(26,27)6-3/h7-13H,4-6H2,1-3H3/b22-21-
InChIKeyYYFHKDCIIMJTIM-DQRAZIAOSA-N
MW446.55 g/mol
LogP3.43
Rot. Bonds6

About ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 16822957) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID16822957
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Nameethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(=O)(=O)CC)c1)n2CC
InChIInChI=1S/C21H22N2O5S2/c1-4-23-17-11-10-15(20(25)28-5-2)13-18(17)29-21(23)22-19(24)14-8-7-9-16(12-14)30(26,27)6-3/h7-13H,4-6H2,1-3H3/b22-21-
InChIKeyYYFHKDCIIMJTIM-DQRAZIAOSA-N
XLogP3.43
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-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 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 16822957) is ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1cccc(S(=O)(=O)CC)c1)n2CC.
What is the InChIKey of ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is YYFHKDCIIMJTIM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-4-23-17-11-10-15(20(25)28-5-2)13-18(17)29-21(23)22-19(24)14-8-7-9-16(12-14)30(26,27)6-3/h7-13H,4-6H2,1-3H3/b22-21-.
What are the key properties of ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-(3-ethylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 16822957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).