[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium

C14H21ClN3O3S2+ — CID 21316692

IUPAC[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C
InChIInChI=1S/C14H21ClN3O3S2/c1-4-18(5-2)13-17(3)14(19,9-22-13)10-6-7-11(15)12(8-10)23(16,20)21/h6-8,19H,4-5,9H2,1-3H3,(H2,16,20,21)/q+1
InChIKeyXKGKYZJBLGWHGG-UHFFFAOYSA-N
MW378.93 g/mol
LogP1.22
Rot. Bonds4

About [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium

[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium (PubChem CID 21316692) has the molecular formula C14H21ClN3O3S2+ and a molecular weight of 378.93 g/mol. Its IUPAC name is [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium
PubChem CID21316692
Molecular FormulaC14H21ClN3O3S2+
Molecular Weight378.93 g/mol
Exact Mass378.07
IUPAC Name[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C
InChIInChI=1S/C14H21ClN3O3S2/c1-4-18(5-2)13-17(3)14(19,9-22-13)10-6-7-11(15)12(8-10)23(16,20)21/h6-8,19H,4-5,9H2,1-3H3,(H2,16,20,21)/q+1
InChIKeyXKGKYZJBLGWHGG-UHFFFAOYSA-N
XLogP1.22
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium?
The IUPAC name of [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium (CID 21316692) is [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium.
What is the SMILES notation for [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium?
The canonical SMILES for [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium is CC[N+](CC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.
What is the InChIKey of [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium?
The InChIKey is XKGKYZJBLGWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN3O3S2/c1-4-18(5-2)13-17(3)14(19,9-22-13)10-6-7-11(15)12(8-10)23(16,20)21/h6-8,19H,4-5,9H2,1-3H3,(H2,16,20,21)/q+1.
What are the key properties of [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium?
[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium has a molecular weight of 378.93 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]-diethylazanium is sourced from PubChem (CID 21316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).