ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C23H24N4O7S2 — CID 16851713

IUPACethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H24N4O7S2/c1-3-34-21(28)14-25-19-13-16(27(30)31)8-11-20(19)35-23(25)24-22(29)18-5-4-12-26(18)36(32,33)17-9-6-15(2)7-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3/b24-23-
InChIKeyJNCCDHBOCPFMHW-VHXPQNKSSA-N
MW532.60 g/mol
LogP2.76
Rot. Bonds7

About ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851713) has the molecular formula C23H24N4O7S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
PubChem CID16851713
Molecular FormulaC23H24N4O7S2
Molecular Weight532.60 g/mol
Exact Mass532.11
IUPAC Nameethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H24N4O7S2/c1-3-34-21(28)14-25-19-13-16(27(30)31)8-11-20(19)35-23(25)24-22(29)18-5-4-12-26(18)36(32,33)17-9-6-15(2)7-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3/b24-23-
InChIKeyJNCCDHBOCPFMHW-VHXPQNKSSA-N
XLogP2.76
TPSA141.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.76
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'}

Analyze ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16850991
ethyl 2-[5,6-dimethyl-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924320
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
ethyl 2-[2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924442
methyl 2-[2-[1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
ethyl 2-[6-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16924508
methyl 2-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924236
ethyl 2-[4,7-dimethoxy-2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16924191
ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851697

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851713) is ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
The InChIKey is JNCCDHBOCPFMHW-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H24N4O7S2/c1-3-34-21(28)14-25-19-13-16(27(30)31)8-11-20(19)35-23(25)24-22(29)18-5-4-12-26(18)36(32,33)17-9-6-15(2)7-10-17/h6-11,13,18H,3-5,12,14H2,1-2H3/b24-23-.
What are the key properties of ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 532.60 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).