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

C18H14FN3O5S — CID 43939916

IUPACmethyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C18H14FN3O5S/c1-10-3-4-11(7-14(10)22(25)26)17(24)20-18-21(9-16(23)27-2)13-6-5-12(19)8-15(13)28-18/h3-8H,9H2,1-2H3/b20-18-
InChIKeyGWPLOZHXRYTKTH-ZZEZOPTASA-N
MW403.39 g/mol
LogP2.97
Rot. Bonds4

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

methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939916) has the molecular formula C18H14FN3O5S and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43939916
Molecular FormulaC18H14FN3O5S
Molecular Weight403.39 g/mol
Exact Mass403.06
IUPAC Namemethyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21
InChIInChI=1S/C18H14FN3O5S/c1-10-3-4-11(7-14(10)22(25)26)17(24)20-18-21(9-16(23)27-2)13-6-5-12(19)8-15(13)28-18/h3-8H,9H2,1-2H3/b20-18-
InChIKeyGWPLOZHXRYTKTH-ZZEZOPTASA-N
XLogP2.97
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methyl-3-nitrobenzamide
CID 43937945
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
ethyl 2-[6-chloro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43940395
methyl 2-[6-fluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952236
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 3-(2-methoxy-2-oxoethyl)-2-(3-nitro-4-piperidin-1-ylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43940929
methyl 2-[2-(3-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4560558
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43939916) is methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2cc(F)ccc21.
What is the InChIKey of methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is GWPLOZHXRYTKTH-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H14FN3O5S/c1-10-3-4-11(7-14(10)22(25)26)17(24)20-18-21(9-16(23)27-2)13-6-5-12(19)8-15(13)28-18/h3-8H,9H2,1-2H3/b20-18-.
What are the key properties of methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 403.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-2-(4-methyl-3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).