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

C18H15FN2O3S — CID 4560558

IUPACmethyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(C)ccc21
InChIInChI=1S/C18H15FN2O3S/c1-11-6-7-14-15(8-11)25-18(21(14)10-16(22)24-2)20-17(23)12-4-3-5-13(19)9-12/h3-9H,10H2,1-2H3/b20-18-
InChIKeyMPHIXFJFLSKAOT-ZZEZOPTASA-N
MW358.39 g/mol
LogP3.06
Rot. Bonds3

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

methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4560558) has the molecular formula C18H15FN2O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4560558
Molecular FormulaC18H15FN2O3S
Molecular Weight358.39 g/mol
Exact Mass358.08
IUPAC Namemethyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(C)ccc21
InChIInChI=1S/C18H15FN2O3S/c1-11-6-7-14-15(8-11)25-18(21(14)10-16(22)24-2)20-17(23)12-4-3-5-13(19)9-12/h3-9H,10H2,1-2H3/b20-18-
InChIKeyMPHIXFJFLSKAOT-ZZEZOPTASA-N
XLogP3.06
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(3-methylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997163
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
methyl 2-[2-(3,4-diethoxybenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43939671
methyl 2-[6-ethyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694421
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
methyl 2-[6-fluoro-2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 121042127
methyl 2-[6-fluoro-2-[2-(3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43939927
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699997
methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939916
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 4560558) is methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc(F)c2)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MPHIXFJFLSKAOT-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H15FN2O3S/c1-11-6-7-14-15(8-11)25-18(21(14)10-16(22)24-2)20-17(23)12-4-3-5-13(19)9-12/h3-9H,10H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 358.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4560558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).