N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

C23H29N3O4S2 — CID 4241065

IUPACN,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCc1cccc(OCCCC(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C23H29N3O4S2/c1-17-8-5-10-20(14-17)30-13-7-12-22(27)26-16-18(2)31-23(26)24-19-9-6-11-21(15-19)32(28,29)25(3)4/h5-6,8-11,14-15,18H,7,12-13,16H2,1-4H3/b24-23-
InChIKeyHPWHFFUZEANKQI-VHXPQNKSSA-N
MW475.64 g/mol
LogP4.06
Rot. Bonds8

About N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide

N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (PubChem CID 4241065) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
PubChem CID4241065
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC NameN,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
SMILESCc1cccc(OCCCC(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C23H29N3O4S2/c1-17-8-5-10-20(14-17)30-13-7-12-22(27)26-16-18(2)31-23(26)24-19-9-6-11-21(15-19)32(28,29)25(3)4/h5-6,8-11,14-15,18H,7,12-13,16H2,1-4H3/b24-23-
InChIKeyHPWHFFUZEANKQI-VHXPQNKSSA-N
XLogP4.06
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[5-methyl-3-(2-phenylacetyl)-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 3478045
3-[[(5R)-3-benzoyl-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 7742194
3-[[3-(2,3-dihydro-1-benzothiophene-2-carbonyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 24593515
3-[[3-(4-methoxy-3-nitrobenzoyl)-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 3293753
(3-methoxyphenyl)-[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839914
(4-methoxyphenyl)-[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
CID 8839909
3-(dimethylsulfamoyl)-N-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]benzamide
CID 24552788
[(5R)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 8895471
[(5S)-5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 8839906
N-[2-(dimethylsulfamoyl)phenyl]-4-(3-methylphenoxy)butanamide
CID 55983828
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
3-acetyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544493

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (CID 4241065) is N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is Cc1cccc(OCCCC(=O)N2CC(C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
The InChIKey is HPWHFFUZEANKQI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-17-8-5-10-20(14-17)30-13-7-12-22(27)26-16-18(2)31-23(26)24-19-9-6-11-21(15-19)32(28,29)25(3)4/h5-6,8-11,14-15,18H,7,12-13,16H2,1-4H3/b24-23-.
What are the key properties of N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide?
N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide has a molecular weight of 475.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[5-methyl-3-[4-(3-methylphenoxy)butanoyl]-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 4241065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).