2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide

C13H19BrClN3O3S2 — CID 22760480

IUPAC2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCC1S/C(=N\C)N(C)C1(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClN3O3S2.BrH/c1-4-11-13(18,17(3)12(16-2)21-11)8-5-6-9(14)10(7-8)22(15,19)20;/h5-7,11,18H,4H2,1-3H3,(H2,15,19,20);1H/b16-12-;
InChIKeyQZUGSWSGRMJKEU-PXJKFVASSA-N
MW444.80 g/mol
LogP2.15
Rot. Bonds3

About 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide

2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide (PubChem CID 22760480) has the molecular formula C13H19BrClN3O3S2 and a molecular weight of 444.80 g/mol. Its IUPAC name is 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
PubChem CID22760480
Molecular FormulaC13H19BrClN3O3S2
Molecular Weight444.80 g/mol
Exact Mass442.97
IUPAC Name2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCC1S/C(=N\C)N(C)C1(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18ClN3O3S2.BrH/c1-4-11-13(18,17(3)12(16-2)21-11)8-5-6-9(14)10(7-8)22(15,19)20;/h5-7,11,18H,4H2,1-3H3,(H2,15,19,20);1H/b16-12-;
InChIKeyQZUGSWSGRMJKEU-PXJKFVASSA-N
XLogP2.15
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 52.15
H-Bond Donors ≤ 52
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-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide (CID 22760480) is 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide is Br.CCC1S/C(=N\C)N(C)C1(O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The InChIKey is QZUGSWSGRMJKEU-PXJKFVASSA-N. The full InChI is InChI=1S/C13H18ClN3O3S2.BrH/c1-4-11-13(18,17(3)12(16-2)21-11)8-5-6-9(14)10(7-8)22(15,19)20;/h5-7,11,18H,4H2,1-3H3,(H2,15,19,20);1H/b16-12-;.
What are the key properties of 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide has a molecular weight of 444.80 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(5-ethyl-4-hydroxy-3-methyl-2-methylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide is sourced from PubChem (CID 22760480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).