ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

C18H16Cl2N2O4S2 — CID 40849511

IUPACethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H16Cl2N2O4S2/c1-3-26-15(23)10-22-16-13(19)8-9-14(20)17(16)27-18(22)21-28(24,25)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyCWJZBJPVOXCWPA-UHFFFAOYSA-N
MW459.38 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40849511) has the molecular formula C18H16Cl2N2O4S2 and a molecular weight of 459.38 g/mol. Its IUPAC name is ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
PubChem CID40849511
Molecular FormulaC18H16Cl2N2O4S2
Molecular Weight459.38 g/mol
Exact Mass457.99
IUPAC Nameethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H16Cl2N2O4S2/c1-3-26-15(23)10-22-16-13(19)8-9-14(20)17(16)27-18(22)21-28(24,25)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3
InChIKeyCWJZBJPVOXCWPA-UHFFFAOYSA-N
XLogP4.17
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849516
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
ethyl 2-[5,6-dimethyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40891752
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257
ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41322311
ethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 16937831
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937425
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
ethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16937694
ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951873
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate (CID 40849511) is ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CWJZBJPVOXCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S2/c1-3-26-15(23)10-22-16-13(19)8-9-14(20)17(16)27-18(22)21-28(24,25)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 459.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40849511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).