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

C18H21BrClN3O4S2 — CID 13091805

IUPAC2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4S2.BrH/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13;/h4-10,23-24H,11H2,1-3H3;1H/b20-17-;
InChIKeyQHRZICPWPVNGBA-BZHDPTRRSA-N
MW522.87 g/mol
LogP3.39
Rot. Bonds4

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

2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 13091805) has the molecular formula C18H21BrClN3O4S2 and a molecular weight of 522.87 g/mol. Its IUPAC name is 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID13091805
Molecular FormulaC18H21BrClN3O4S2
Molecular Weight522.87 g/mol
Exact Mass520.98
IUPAC Name2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4S2.BrH/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13;/h4-10,23-24H,11H2,1-3H3;1H/b20-17-;
InChIKeyQHRZICPWPVNGBA-BZHDPTRRSA-N
XLogP3.39
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 13091805) is 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is QHRZICPWPVNGBA-BZHDPTRRSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2.BrH/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13;/h4-10,23-24H,11H2,1-3H3;1H/b20-17-;.
What are the key properties of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 522.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 13091805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).