2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide

C13H18BrN3O3S2 — CID 22760570

IUPAC2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESCC/N=C1\SCC(O)(c2ccc(Br)c(S(N)(=O)=O)c2)N1CC
InChIInChI=1S/C13H18BrN3O3S2/c1-3-16-12-17(4-2)13(18,8-21-12)9-5-6-10(14)11(7-9)22(15,19)20/h5-7,18H,3-4,8H2,1-2H3,(H2,15,19,20)/b16-12-
InChIKeyRBPWXSRTOWMCLB-VBKFSLOCSA-N
MW408.34 g/mol
LogP1.69
Rot. Bonds4

About 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide

2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide (PubChem CID 22760570) has the molecular formula C13H18BrN3O3S2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide
PubChem CID22760570
Molecular FormulaC13H18BrN3O3S2
Molecular Weight408.34 g/mol
Exact Mass407.00
IUPAC Name2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide
SMILESCC/N=C1\SCC(O)(c2ccc(Br)c(S(N)(=O)=O)c2)N1CC
InChIInChI=1S/C13H18BrN3O3S2/c1-3-16-12-17(4-2)13(18,8-21-12)9-5-6-10(14)11(7-9)22(15,19)20/h5-7,18H,3-4,8H2,1-2H3,(H2,15,19,20)/b16-12-
InChIKeyRBPWXSRTOWMCLB-VBKFSLOCSA-N
XLogP1.69
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.69
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-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide (CID 22760570) is 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide is CC/N=C1\SCC(O)(c2ccc(Br)c(S(N)(=O)=O)c2)N1CC.
What is the InChIKey of 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide?
The InChIKey is RBPWXSRTOWMCLB-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H18BrN3O3S2/c1-3-16-12-17(4-2)13(18,8-21-12)9-5-6-10(14)11(7-9)22(15,19)20/h5-7,18H,3-4,8H2,1-2H3,(H2,15,19,20)/b16-12-.
What are the key properties of 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide?
2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide has a molecular weight of 408.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-ethyl-2-ethylimino-4-hydroxy-1,3-thiazolidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 22760570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).