methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate

C18H12FN3O3S2 — CID 3670199

IUPACmethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(F)c21
InChIInChI=1S/C18H12FN3O3S2/c1-25-14(23)9-22-15-10(19)5-4-8-13(15)27-18(22)21-16(24)17-20-11-6-2-3-7-12(11)26-17/h2-8H,9H2,1H3/b21-18-
InChIKeyLCRJKHMTTLEQPP-UZYVYHOESA-N
MW401.44 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate (PubChem CID 3670199) has the molecular formula C18H12FN3O3S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
PubChem CID3670199
Molecular FormulaC18H12FN3O3S2
Molecular Weight401.44 g/mol
Exact Mass401.03
IUPAC Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(F)c21
InChIInChI=1S/C18H12FN3O3S2/c1-25-14(23)9-22-15-10(19)5-4-8-13(15)27-18(22)21-16(24)17-20-11-6-2-3-7-12(11)26-17/h2-8H,9H2,1H3/b21-18-
InChIKeyLCRJKHMTTLEQPP-UZYVYHOESA-N
XLogP3.37
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204731
methyl 2-[4-fluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4558143
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533
methyl 2-[4-fluoro-2-(2-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952093
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-[2-(1,3-benzothiazole-6-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4090650
methyl 2-[2-(2,6-difluorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 7153770
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate (CID 3670199) is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cccc(F)c21.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is LCRJKHMTTLEQPP-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12FN3O3S2/c1-25-14(23)9-22-15-10(19)5-4-8-13(15)27-18(22)21-16(24)17-20-11-6-2-3-7-12(11)26-17/h2-8H,9H2,1H3/b21-18-.
What are the key properties of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 401.44 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3670199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).