3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C23H30N4O3S2 — CID 24555088

IUPAC3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(C(=O)CCc2ccc(N(C)C)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1
InChIInChI=1S/C23H30N4O3S2/c1-17-16-27(22(28)14-11-18-9-12-20(13-10-18)25(2)3)23(31-17)24-19-7-6-8-21(15-19)32(29,30)26(4)5/h6-10,12-13,15,17H,11,14,16H2,1-5H3/b24-23-
InChIKeyPRINFKKDTXDKOR-VHXPQNKSSA-N
MW474.65 g/mol
LogP3.59
Rot. Bonds7

About 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 24555088) has the molecular formula C23H30N4O3S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID24555088
Molecular FormulaC23H30N4O3S2
Molecular Weight474.65 g/mol
Exact Mass474.18
IUPAC Name3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCC1CN(C(=O)CCc2ccc(N(C)C)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1
InChIInChI=1S/C23H30N4O3S2/c1-17-16-27(22(28)14-11-18-9-12-20(13-10-18)25(2)3)23(31-17)24-19-7-6-8-21(15-19)32(29,30)26(4)5/h6-10,12-13,15,17H,11,14,16H2,1-5H3/b24-23-
InChIKeyPRINFKKDTXDKOR-VHXPQNKSSA-N
XLogP3.59
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 24555088) is 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CC1CN(C(=O)CCc2ccc(N(C)C)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1.
What is the InChIKey of 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PRINFKKDTXDKOR-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H30N4O3S2/c1-17-16-27(22(28)14-11-18-9-12-20(13-10-18)25(2)3)23(31-17)24-19-7-6-8-21(15-19)32(29,30)26(4)5/h6-10,12-13,15,17H,11,14,16H2,1-5H3/b24-23-.
What are the key properties of 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 474.65 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[4-(dimethylamino)phenyl]propanoyl]-5-methyl-1,3-thiazolidin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 24555088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).