methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate

C19H16FN3O7S2 — CID 16851473

IUPACmethyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H16FN3O7S2/c1-30-18(25)11-22-15-10-13(23(26)27)4-7-16(15)31-19(22)21-17(24)8-9-32(28,29)14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-19-
InChIKeyMHOLURRFYBNHMT-VZCXRCSSSA-N
MW481.48 g/mol
LogP2.21
Rot. Bonds7

About methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851473) has the molecular formula C19H16FN3O7S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851473
Molecular FormulaC19H16FN3O7S2
Molecular Weight481.48 g/mol
Exact Mass481.04
IUPAC Namemethyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H16FN3O7S2/c1-30-18(25)11-22-15-10-13(23(26)27)4-7-16(15)31-19(22)21-17(24)8-9-32(28,29)14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-19-
InChIKeyMHOLURRFYBNHMT-VZCXRCSSSA-N
XLogP2.21
TPSA137.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(5-nitro-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 16851438
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
methyl 2-[2-(4-methylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851490
methyl 2-[2-(2,2-dimethylpropanoylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851439
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-(2-naphthalen-1-ylacetyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851451

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851473) is methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is MHOLURRFYBNHMT-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16FN3O7S2/c1-30-18(25)11-22-15-10-13(23(26)27)4-7-16(15)31-19(22)21-17(24)8-9-32(28,29)14-5-2-12(20)3-6-14/h2-7,10H,8-9,11H2,1H3/b21-19-.
What are the key properties of methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 481.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).