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

C18H29Cl2N3O3S2 — CID 21316715

IUPACdibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride
SMILESCCCC[N+](CCCC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.[Cl-]
InChIInChI=1S/C18H29ClN3O3S2.ClH/c1-4-6-10-22(11-7-5-2)17-21(3)18(23,13-26-17)14-8-9-15(19)16(12-14)27(20,24)25;/h8-9,12,23H,4-7,10-11,13H2,1-3H3,(H2,20,24,25);1H/q+1;/p-1
InChIKeyXPTQHJPUMPJQOE-UHFFFAOYSA-M
MW470.49 g/mol
LogP-0.22
Rot. Bonds8

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

dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride (PubChem CID 21316715) has the molecular formula C18H29Cl2N3O3S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride.

Molecular Properties

Compound Namedibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride
PubChem CID21316715
Molecular FormulaC18H29Cl2N3O3S2
Molecular Weight470.49 g/mol
Exact Mass469.10
IUPAC Namedibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride
SMILESCCCC[N+](CCCC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.[Cl-]
InChIInChI=1S/C18H29ClN3O3S2.ClH/c1-4-6-10-22(11-7-5-2)17-21(3)18(23,13-26-17)14-8-9-15(19)16(12-14)27(20,24)25;/h8-9,12,23H,4-7,10-11,13H2,1-3H3,(H2,20,24,25);1H/q+1;/p-1
InChIKeyXPTQHJPUMPJQOE-UHFFFAOYSA-M
XLogP-0.22
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 5-0.22
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 dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride?
The IUPAC name of dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride (CID 21316715) is dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride.
What is the SMILES notation for dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride?
The canonical SMILES for dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride is CCCC[N+](CCCC)=C1SCC(O)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1C.[Cl-].
What is the InChIKey of dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride?
The InChIKey is XPTQHJPUMPJQOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29ClN3O3S2.ClH/c1-4-6-10-22(11-7-5-2)17-21(3)18(23,13-26-17)14-8-9-15(19)16(12-14)27(20,24)25;/h8-9,12,23H,4-7,10-11,13H2,1-3H3,(H2,20,24,25);1H/q+1;/p-1.
What are the key properties of dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride?
dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride has a molecular weight of 470.49 g/mol, XLogP of -0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[4-(4-chloro-3-sulfamoylphenyl)-4-hydroxy-3-methyl-1,3-thiazolidin-2-ylidene]azanium chloride is sourced from PubChem (CID 21316715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).