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

C22H23ClN2O5S2 — CID 25407115

IUPACethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN2O5S2/c1-3-30-21(27)14-25-18-11-8-16(23)13-19(18)31-22(25)24-20(26)5-4-12-32(28,29)17-9-6-15(2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3/b24-22-
InChIKeyUCEBYSNWXAKGML-GYHWCHFESA-N
MW495.02 g/mol
LogP3.91
Rot. Bonds8

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

ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 25407115) has the molecular formula C22H23ClN2O5S2 and a molecular weight of 495.02 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID25407115
Molecular FormulaC22H23ClN2O5S2
Molecular Weight495.02 g/mol
Exact Mass494.07
IUPAC Nameethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN2O5S2/c1-3-30-21(27)14-25-18-11-8-16(23)13-19(18)31-22(25)24-20(26)5-4-12-32(28,29)17-9-6-15(2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3/b24-22-
InChIKeyUCEBYSNWXAKGML-GYHWCHFESA-N
XLogP3.91
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[6-fluoro-2-[3-(4-methoxyphenyl)sulfonylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408115
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 25407115) is ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UCEBYSNWXAKGML-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23ClN2O5S2/c1-3-30-21(27)14-25-18-11-8-16(23)13-19(18)31-22(25)24-20(26)5-4-12-32(28,29)17-9-6-15(2)7-10-17/h6-11,13H,3-5,12,14H2,1-2H3/b24-22-.
What are the key properties of ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 495.02 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 25407115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).