N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H22N4O5S2 — CID 16850991

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H22N4O5S2/c1-3-23-18-13-15(25(27)28)8-11-19(18)31-21(23)22-20(26)17-5-4-12-24(17)32(29,30)16-9-6-14(2)7-10-16/h6-11,13,17H,3-5,12H2,1-2H3/b22-21-
InChIKeyGNLGKPVZSXOCKR-DQRAZIAOSA-N
MW474.56 g/mol
LogP3.22
Rot. Bonds5

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16850991) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16850991
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H22N4O5S2/c1-3-23-18-13-15(25(27)28)8-11-19(18)31-21(23)22-20(26)17-5-4-12-24(17)32(29,30)16-9-6-14(2)7-10-16/h6-11,13,17H,3-5,12H2,1-2H3/b22-21-
InChIKeyGNLGKPVZSXOCKR-DQRAZIAOSA-N
XLogP3.22
TPSA114.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.22
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

ethyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851713
methyl 2-[2-[1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924238
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850875
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16851132
1-(4-methylphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924267
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-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16924614
1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924542
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16851162
N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16852068
1-(5-chlorothiophen-2-yl)sulfonyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)piperidine-2-carboxamide
CID 16851881
1-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924865

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16850991) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GNLGKPVZSXOCKR-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-3-23-18-13-15(25(27)28)8-11-19(18)31-21(23)22-20(26)17-5-4-12-24(17)32(29,30)16-9-6-14(2)7-10-16/h6-11,13,17H,3-5,12H2,1-2H3/b22-21-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16850991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).