methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate

C23H26N2O5S2 — CID 41087295

IUPACmethyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(C)cc1)n2CC(=O)OC
InChIInChI=1S/C23H26N2O5S2/c1-4-17-9-12-19-20(14-17)31-23(25(19)15-22(27)30-3)24-21(26)6-5-13-32(28,29)18-10-7-16(2)8-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyLYXALCSFNGAUCV-VHXPQNKSSA-N
MW474.60 g/mol
LogP3.43
Rot. Bonds8

About methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 41087295) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID41087295
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Namemethyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(C)cc1)n2CC(=O)OC
InChIInChI=1S/C23H26N2O5S2/c1-4-17-9-12-19-20(14-17)31-23(25(19)15-22(27)30-3)24-21(26)6-5-13-32(28,29)18-10-7-16(2)8-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyLYXALCSFNGAUCV-VHXPQNKSSA-N
XLogP3.43
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 2-[5,6-dimethoxy-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087435
methyl 2-[2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41087362
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-(4-fluorophenyl)sulfonylbutanamide
CID 40699846
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 41087295) is methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is CCc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(C)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LYXALCSFNGAUCV-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-4-17-9-12-19-20(14-17)31-23(25(19)15-22(27)30-3)24-21(26)6-5-13-32(28,29)18-10-7-16(2)8-11-18/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-.
What are the key properties of methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 474.60 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41087295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).