3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C20H22N4O6S2 — CID 3293753

IUPAC3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S2/c1-13-12-23(19(25)14-8-9-18(30-4)17(10-14)24(26)27)20(31-13)21-15-6-5-7-16(11-15)32(28,29)22(2)3/h5-11,13H,12H2,1-4H3/b21-20-
InChIKeyFXWWWEIXHSHKHY-MRCUWXFGSA-N
MW478.55 g/mol
LogP3.12
Rot. Bonds6

About 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 3293753) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID3293753
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S2/c1-13-12-23(19(25)14-8-9-18(30-4)17(10-14)24(26)27)20(31-13)21-15-6-5-7-16(11-15)32(28,29)22(2)3/h5-11,13H,12H2,1-4H3/b21-20-
InChIKeyFXWWWEIXHSHKHY-MRCUWXFGSA-N
XLogP3.12
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-3-nitrophenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839927
3-[[(5R)-3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 7742194
3-[[3-[2-(2-methoxyphenoxy)acetyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 42907314
3-[[3-(2-fluorobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 3989778
N,N-dimethyl-3-[[5-methyl-3-(2-phenylacetyl)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 3478045
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 24593515
3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 24555088
N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 4241065
(3-methoxyphenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839914
[(4R)-4-ethyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 2561505
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 3293753) is 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is COc1ccc(C(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FXWWWEIXHSHKHY-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-13-12-23(19(25)14-8-9-18(30-4)17(10-14)24(26)27)20(31-13)21-15-6-5-7-16(11-15)32(28,29)22(2)3/h5-11,13H,12H2,1-4H3/b21-20-.
What are the key properties of 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 478.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3293753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).