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

C18H14F2N2O3S — CID 7153770

IUPACmethyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cccc(C)c21
InChIInChI=1S/C18H14F2N2O3S/c1-10-5-3-8-13-16(10)22(9-14(23)25-2)18(26-13)21-17(24)15-11(19)6-4-7-12(15)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyVSGFMIBIGFIENS-UZYVYHOESA-N
MW376.38 g/mol
LogP3.20
Rot. Bonds3

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

methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153770) has the molecular formula C18H14F2N2O3S and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID7153770
Molecular FormulaC18H14F2N2O3S
Molecular Weight376.38 g/mol
Exact Mass376.07
IUPAC Namemethyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cccc(C)c21
InChIInChI=1S/C18H14F2N2O3S/c1-10-5-3-8-13-16(10)22(9-14(23)25-2)18(26-13)21-17(24)15-11(19)6-4-7-12(15)20/h3-8H,9H2,1-2H3/b21-18-
InChIKeyVSGFMIBIGFIENS-UZYVYHOESA-N
XLogP3.20
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3578267
methyl 2-[2-(4-tert-butylbenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4537180
methyl 2-[4-methyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204996
methyl 2-[4-fluoro-2-[2-(2,4,6-trimethylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41343059
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[2-(3-butoxybenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204906
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093
methyl 2-[2-(3,5-dinitrobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5169117
methyl 2-(4-fluoro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 4619256
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 7153770) is methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2c(F)cccc2F)sc2cccc(C)c21.
What is the InChIKey of methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VSGFMIBIGFIENS-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14F2N2O3S/c1-10-5-3-8-13-16(10)22(9-14(23)25-2)18(26-13)21-17(24)15-11(19)6-4-7-12(15)20/h3-8H,9H2,1-2H3/b21-18-.
What are the key properties of methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 376.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).