methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C22H22N4O8S2 — CID 16924614

IUPACmethyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H22N4O8S2/c1-33-15-6-8-16(9-7-15)36(31,32)25-11-3-4-18(25)21(28)23-22-24(13-20(27)34-2)17-10-5-14(26(29)30)12-19(17)35-22/h5-10,12,18H,3-4,11,13H2,1-2H3/b23-22-
InChIKeyAEYUWDKLUFDPLV-FCQUAONHSA-N
MW534.57 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16924614) has the molecular formula C22H22N4O8S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16924614
Molecular FormulaC22H22N4O8S2
Molecular Weight534.57 g/mol
Exact Mass534.09
IUPAC Namemethyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H22N4O8S2/c1-33-15-6-8-16(9-7-15)36(31,32)25-11-3-4-18(25)21(28)23-22-24(13-20(27)34-2)17-10-5-14(26(29)30)12-19(17)35-22/h5-10,12,18H,3-4,11,13H2,1-2H3/b23-22-
InChIKeyAEYUWDKLUFDPLV-FCQUAONHSA-N
XLogP2.07
TPSA150.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924542
methyl 2-[4,7-dimethoxy-2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924572
methyl 2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16924564
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924697
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
methyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924507
methyl 2-[6-chloro-2-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16863190
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924554
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924658

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 16924614) is methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AEYUWDKLUFDPLV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O8S2/c1-33-15-6-8-16(9-7-15)36(31,32)25-11-3-4-18(25)21(28)23-22-24(13-20(27)34-2)17-10-5-14(26(29)30)12-19(17)35-22/h5-10,12,18H,3-4,11,13H2,1-2H3/b23-22-.
What are the key properties of methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 534.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).