ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

C17H15ClN2O5S3 — CID 3383918

IUPACethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H15ClN2O5S3/c1-3-25-15(21)9-20-11-5-4-10(28(2,23)24)8-13(11)27-17(20)19-16(22)12-6-7-14(18)26-12/h4-8H,3,9H2,1-2H3/b19-17-
InChIKeyALJWBDWKAYQBEK-ZPHPHTNESA-N
MW458.97 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3383918) has the molecular formula C17H15ClN2O5S3 and a molecular weight of 458.97 g/mol. Its IUPAC name is ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
PubChem CID3383918
Molecular FormulaC17H15ClN2O5S3
Molecular Weight458.97 g/mol
Exact Mass457.98
IUPAC Nameethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C17H15ClN2O5S3/c1-3-25-15(21)9-20-11-5-4-10(28(2,23)24)8-13(11)27-17(20)19-16(22)12-6-7-14(18)26-12/h4-8H,3,9H2,1-2H3/b19-17-
InChIKeyALJWBDWKAYQBEK-ZPHPHTNESA-N
XLogP3.13
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-(2-butanoylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl)acetate
CID 5016921
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4227689
ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4258450
ethyl 2-[2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121044168
ethyl 2-[2-[2-(2,4-dichlorophenoxy)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 4079364
ethyl 2-[2-(5-chlorothiophen-2-yl)sulfonylimino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 40892596
ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4178036
ethyl 2-[2-[4-[butyl(ethyl)sulfamoyl]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 3473668
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937483
ethyl 2-[6-methylsulfonyl-2-(2-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4138059
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 3383918) is ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ALJWBDWKAYQBEK-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15ClN2O5S3/c1-3-25-15(21)9-20-11-5-4-10(28(2,23)24)8-13(11)27-17(20)19-16(22)12-6-7-14(18)26-12/h4-8H,3,9H2,1-2H3/b19-17-.
What are the key properties of ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 458.97 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3383918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).