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

C16H11ClF2N2O4S2 — CID 16937682

IUPACmethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11ClF2N2O4S2/c1-25-14(22)8-21-15-12(19)6-10(18)7-13(15)26-16(21)20-27(23,24)11-4-2-9(17)3-5-11/h2-7H,8H2,1H3/b20-16-
InChIKeyNLDRZSGSBDCRPZ-SILNSSARSA-N
MW432.86 g/mol
LogP3.10
Rot. Bonds4

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

methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937682) has the molecular formula C16H11ClF2N2O4S2 and a molecular weight of 432.86 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID16937682
Molecular FormulaC16H11ClF2N2O4S2
Molecular Weight432.86 g/mol
Exact Mass431.98
IUPAC Namemethyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H11ClF2N2O4S2/c1-25-14(22)8-21-15-12(19)6-10(18)7-13(15)26-16(21)20-27(23,24)11-4-2-9(17)3-5-11/h2-7H,8H2,1H3/b20-16-
InChIKeyNLDRZSGSBDCRPZ-SILNSSARSA-N
XLogP3.10
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16937681
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 2-[2-[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16924793
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838221
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891887
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713
methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 42523740
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849607
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16937951

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 16937682) is methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is NLDRZSGSBDCRPZ-SILNSSARSA-N. The full InChI is InChI=1S/C16H11ClF2N2O4S2/c1-25-14(22)8-21-15-12(19)6-10(18)7-13(15)26-16(21)20-27(23,24)11-4-2-9(17)3-5-11/h2-7H,8H2,1H3/b20-16-.
What are the key properties of methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 432.86 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).