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

C14H21BrClN3O3S2 — CID 162310188

IUPAC2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCN1/C(=N/C(C)C)SCC1(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H20ClN3O3S2.BrH/c1-4-18-13(17-9(2)3)22-8-14(18,19)10-5-6-11(15)12(7-10)23(16,20)21;/h5-7,9,19H,4,8H2,1-3H3,(H2,16,20,21);1H/b17-13-;
InChIKeyXZDBZTLPDICQIX-VSORCOHTSA-N
MW458.83 g/mol
LogP2.54
Rot. Bonds4

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

2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide (PubChem CID 162310188) has the molecular formula C14H21BrClN3O3S2 and a molecular weight of 458.83 g/mol. Its IUPAC name is 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
PubChem CID162310188
Molecular FormulaC14H21BrClN3O3S2
Molecular Weight458.83 g/mol
Exact Mass456.99
IUPAC Name2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide
SMILESBr.CCN1/C(=N/C(C)C)SCC1(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H20ClN3O3S2.BrH/c1-4-18-13(17-9(2)3)22-8-14(18,19)10-5-6-11(15)12(7-10)23(16,20)21;/h5-7,9,19H,4,8H2,1-3H3,(H2,16,20,21);1H/b17-13-;
InChIKeyXZDBZTLPDICQIX-VSORCOHTSA-N
XLogP2.54
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 52.54
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-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide (CID 162310188) is 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide is Br.CCN1/C(=N/C(C)C)SCC1(O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
The InChIKey is XZDBZTLPDICQIX-VSORCOHTSA-N. The full InChI is InChI=1S/C14H20ClN3O3S2.BrH/c1-4-18-13(17-9(2)3)22-8-14(18,19)10-5-6-11(15)12(7-10)23(16,20)21;/h5-7,9,19H,4,8H2,1-3H3,(H2,16,20,21);1H/b17-13-;.
What are the key properties of 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide?
2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide has a molecular weight of 458.83 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-ethyl-4-hydroxy-2-propan-2-ylimino-1,3-thiazolidin-4-yl)benzenesulfonamide;hydrobromide is sourced from PubChem (CID 162310188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).