methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C23H24N2O7S2 — CID 25406944

IUPACmethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H24N2O7S2/c1-3-32-21(27)15-25-18-12-11-16(22(28)31-2)14-19(18)33-23(25)24-20(26)10-7-13-34(29,30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3/b24-23-
InChIKeyOLBCLCLKJUFOSG-VHXPQNKSSA-N
MW504.59 g/mol
LogP2.73
Rot. Bonds9

About methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 25406944) has the molecular formula C23H24N2O7S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID25406944
Molecular FormulaC23H24N2O7S2
Molecular Weight504.59 g/mol
Exact Mass504.10
IUPAC Namemethyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H24N2O7S2/c1-3-32-21(27)15-25-18-12-11-16(22(28)31-2)14-19(18)33-23(25)24-20(26)10-7-13-34(29,30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3/b24-23-
InChIKeyOLBCLCLKJUFOSG-VHXPQNKSSA-N
XLogP2.73
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
ethyl 2-(3-benzylsulfonylpropanoylimino)-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 42523886
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
methyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43953040
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 25406944) is methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is OLBCLCLKJUFOSG-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N2O7S2/c1-3-32-21(27)15-25-18-12-11-16(22(28)31-2)14-19(18)33-23(25)24-20(26)10-7-13-34(29,30)17-8-5-4-6-9-17/h4-6,8-9,11-12,14H,3,7,10,13,15H2,1-2H3/b24-23-.
What are the key properties of methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 25406944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).