ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

C22H24N2O5S2 — CID 42387901

IUPACethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O5S2/c1-4-29-20(26)14-24-18-13-15(2)12-16(3)21(18)30-22(24)23-19(25)10-11-31(27,28)17-8-6-5-7-9-17/h5-9,12-13H,4,10-11,14H2,1-3H3/b23-22-
InChIKeyIBPINCCWAFYXLO-FCQUAONHSA-N
MW460.58 g/mol
LogP3.17
Rot. Bonds7

About ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 42387901) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
PubChem CID42387901
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Nameethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C22H24N2O5S2/c1-4-29-20(26)14-24-18-13-15(2)12-16(3)21(18)30-22(24)23-19(25)10-11-31(27,28)17-8-6-5-7-9-17/h5-9,12-13H,4,10-11,14H2,1-3H3/b23-22-
InChIKeyIBPINCCWAFYXLO-FCQUAONHSA-N
XLogP3.17
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578
ethyl 2-[2-(2-ethylsulfonylbenzoyl)imino-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42524390
2-(benzenesulfonyl)-N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7523693
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
ethyl 2-[5,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952211
3-(4-methoxyphenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41324106
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfonylpropanamide
CID 41125993
3-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951695
ethyl 2-[5,7-dimethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate (CID 42387901) is ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(C)cc(C)cc21.
What is the InChIKey of ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is IBPINCCWAFYXLO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-4-29-20(26)14-24-18-13-15(2)12-16(3)21(18)30-22(24)23-19(25)10-11-31(27,28)17-8-6-5-7-9-17/h5-9,12-13H,4,10-11,14H2,1-3H3/b23-22-.
What are the key properties of ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42387901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).