methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

C19H16F2N2O5S2 — CID 42523740

IUPACmethyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2O5S2/c1-28-17(25)9-23-18-14(21)7-13(20)8-15(18)29-19(23)22-16(24)11-30(26,27)10-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b22-19-
InChIKeyZLTRHGYOAJLOIQ-QOCHGBHMSA-N
MW454.48 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 42523740) has the molecular formula C19H16F2N2O5S2 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID42523740
Molecular FormulaC19H16F2N2O5S2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Namemethyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C19H16F2N2O5S2/c1-28-17(25)9-23-18-14(21)7-13(20)8-15(18)29-19(23)22-16(24)11-30(26,27)10-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b22-19-
InChIKeyZLTRHGYOAJLOIQ-QOCHGBHMSA-N
XLogP2.20
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 42523730
methyl 2-[2-(2-benzylsulfonylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523738
methyl 2-[4,6-difluoro-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838221
methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 121041738
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
methyl 2-[(2Z)-2-(4-chlorophenyl)sulfonylimino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 16937682
methyl 2-[4-fluoro-2-(3-phenylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3466649
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713
methyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 25406937
methyl 2-[4,6-difluoro-2-(5-methyl-1,2-oxazole-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16953925
ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate (CID 42523740) is methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CS(=O)(=O)Cc2ccccc2)sc2cc(F)cc(F)c21.
What is the InChIKey of methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZLTRHGYOAJLOIQ-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16F2N2O5S2/c1-28-17(25)9-23-18-14(21)7-13(20)8-15(18)29-19(23)22-16(24)11-30(26,27)10-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/b22-19-.
What are the key properties of methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 454.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzylsulfonylacetyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 42523740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).