2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide

C20H24BrCl2N3O3S2 — CID 70551947

IUPAC2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1cc(C2(O)CS/C(=N\c3ccc(Cl)cc3)N2C)ccc1Cl
InChIInChI=1S/C20H23Cl2N3O3S2.BrH/c1-4-25(5-2)30(27,28)18-12-14(6-11-17(18)22)20(26)13-29-19(24(20)3)23-16-9-7-15(21)8-10-16;/h6-12,26H,4-5,13H2,1-3H3;1H/b23-19-;
InChIKeyNCPPCTAYIRZPTO-PDEWKSAASA-N
MW569.37 g/mol
LogP5.11
Rot. Bonds6

About 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide

2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide (PubChem CID 70551947) has the molecular formula C20H24BrCl2N3O3S2 and a molecular weight of 569.37 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
PubChem CID70551947
Molecular FormulaC20H24BrCl2N3O3S2
Molecular Weight569.37 g/mol
Exact Mass566.98
IUPAC Name2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide
SMILESBr.CCN(CC)S(=O)(=O)c1cc(C2(O)CS/C(=N\c3ccc(Cl)cc3)N2C)ccc1Cl
InChIInChI=1S/C20H23Cl2N3O3S2.BrH/c1-4-25(5-2)30(27,28)18-12-14(6-11-17(18)22)20(26)13-29-19(24(20)3)23-16-9-7-15(21)8-10-16;/h6-12,26H,4-5,13H2,1-3H3;1H/b23-19-;
InChIKeyNCPPCTAYIRZPTO-PDEWKSAASA-N
XLogP5.11
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide (CID 70551947) is 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide is Br.CCN(CC)S(=O)(=O)c1cc(C2(O)CS/C(=N\c3ccc(Cl)cc3)N2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
The InChIKey is NCPPCTAYIRZPTO-PDEWKSAASA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S2.BrH/c1-4-25(5-2)30(27,28)18-12-14(6-11-17(18)22)20(26)13-29-19(24(20)3)23-16-9-7-15(21)8-10-16;/h6-12,26H,4-5,13H2,1-3H3;1H/b23-19-;.
What are the key properties of 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide?
2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide has a molecular weight of 569.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-chlorophenyl)imino-4-hydroxy-3-methyl-1,3-thiazolidin-4-yl]-N,N-diethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 70551947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).