methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate

C16H12FN3O6S2 — CID 16937881

IUPACmethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O6S2/c1-26-15(21)9-19-13-7-4-11(20(22)23)8-14(13)27-16(19)18-28(24,25)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-
InChIKeySUPXTLOPVULPKA-VLGSPTGOSA-N
MW425.42 g/mol
LogP2.21
Rot. Bonds5

About methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16937881) has the molecular formula C16H12FN3O6S2 and a molecular weight of 425.42 g/mol. Its IUPAC name is methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16937881
Molecular FormulaC16H12FN3O6S2
Molecular Weight425.42 g/mol
Exact Mass425.02
IUPAC Namemethyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O6S2/c1-26-15(21)9-19-13-7-4-11(20(22)23)8-14(13)27-16(19)18-28(24,25)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-
InChIKeySUPXTLOPVULPKA-VLGSPTGOSA-N
XLogP2.21
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-[2-(4-fluorophenyl)sulfonylimino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40892299
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937923
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 16937951
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851473
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891781
methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[(2Z)-6-bromo-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937248
methyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 16937881) is methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SUPXTLOPVULPKA-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12FN3O6S2/c1-26-15(21)9-19-13-7-4-11(20(22)23)8-14(13)27-16(19)18-28(24,25)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3/b18-16-.
What are the key properties of methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 425.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16937881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).