ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C18H17ClN2O6S3 — CID 16937694

IUPACethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17ClN2O6S3/c1-3-27-17(22)11-21-15-9-8-14(29(2,23)24)10-16(15)28-18(21)20-30(25,26)13-6-4-12(19)5-7-13/h4-10H,3,11H2,1-2H3/b20-18-
InChIKeyHVIFTJWMXZJFCJ-ZZEZOPTASA-N
MW489.00 g/mol
LogP2.61
Rot. Bonds6

About ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937694) has the molecular formula C18H17ClN2O6S3 and a molecular weight of 489.00 g/mol. Its IUPAC name is ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID16937694
Molecular FormulaC18H17ClN2O6S3
Molecular Weight489.00 g/mol
Exact Mass487.99
IUPAC Nameethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17ClN2O6S3/c1-3-27-17(22)11-21-15-9-8-14(29(2,23)24)10-16(15)28-18(21)20-30(25,26)13-6-4-12(19)5-7-13/h4-10H,3,11H2,1-2H3/b20-18-
InChIKeyHVIFTJWMXZJFCJ-ZZEZOPTASA-N
XLogP2.61
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3383918
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-6-chloro-2-(5-chlorothiophen-2-yl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16938320
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4079364
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 16937694) is ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HVIFTJWMXZJFCJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O6S3/c1-3-27-17(22)11-21-15-9-8-14(29(2,23)24)10-16(15)28-18(21)20-30(25,26)13-6-4-12(19)5-7-13/h4-10H,3,11H2,1-2H3/b20-18-.
What are the key properties of ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 489.00 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).