5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide

C22H29BrClN3O3S2 — CID 20527351

IUPAC5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CCCCN1/C(=N/c2ccccc2C)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H28ClN3O3S2.BrH/c1-5-6-13-26-21(24-19-10-8-7-9-16(19)2)30-15-22(26,27)17-11-12-18(23)20(14-17)31(28,29)25(3)4;/h7-12,14,27H,5-6,13,15H2,1-4H3;1H/b24-21-;
InChIKeyFJDSHYSWDAGGJL-KKPJOBIBSA-N
MW562.98 g/mol
LogP5.16
Rot. Bonds7

About 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide

5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 20527351) has the molecular formula C22H29BrClN3O3S2 and a molecular weight of 562.98 g/mol. Its IUPAC name is 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID20527351
Molecular FormulaC22H29BrClN3O3S2
Molecular Weight562.98 g/mol
Exact Mass561.05
IUPAC Name5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CCCCN1/C(=N/c2ccccc2C)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H28ClN3O3S2.BrH/c1-5-6-13-26-21(24-19-10-8-7-9-16(19)2)30-15-22(26,27)17-11-12-18(23)20(14-17)31(28,29)25(3)4;/h7-12,14,27H,5-6,13,15H2,1-4H3;1H/b24-21-;
InChIKeyFJDSHYSWDAGGJL-KKPJOBIBSA-N
XLogP5.16
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.16
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 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 20527351) is 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CCCCN1/C(=N/c2ccccc2C)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is FJDSHYSWDAGGJL-KKPJOBIBSA-N. The full InChI is InChI=1S/C22H28ClN3O3S2.BrH/c1-5-6-13-26-21(24-19-10-8-7-9-16(19)2)30-15-22(26,27)17-11-12-18(23)20(14-17)31(28,29)25(3)4;/h7-12,14,27H,5-6,13,15H2,1-4H3;1H/b24-21-;.
What are the key properties of 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide?
5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 562.98 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-butyl-4-hydroxy-2-(2-methylphenyl)imino-1,3-thiazolidin-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).