N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

C13H18ClN5O7S2 — CID 10671476

IUPACN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)/N=c2\sc(S(N)(=O)=O)nn2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N5O3S2.ClHO4/c1-8-5-9(2)18(10(3)6-8)7-11(19)15-12-17(4)16-13(22-12)23(14,20)21;2-1(3,4)5/h5-6H,7H2,1-4H3,(H2,14,20,21);(H,2,3,4,5)/q+1;/p-1/b15-12-;
InChIKeyOEOGQTJBOJMWOF-OBBOLZQKSA-M
MW455.90 g/mol
LogP-5.29
Rot. Bonds3

About N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate

N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (PubChem CID 10671476) has the molecular formula C13H18ClN5O7S2 and a molecular weight of 455.90 g/mol. Its IUPAC name is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.

Molecular Properties

Compound NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
PubChem CID10671476
Molecular FormulaC13H18ClN5O7S2
Molecular Weight455.90 g/mol
Exact Mass455.03
IUPAC NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate
SMILESCc1cc(C)[n+](CC(=O)/N=c2\sc(S(N)(=O)=O)nn2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H18N5O3S2.ClHO4/c1-8-5-9(2)18(10(3)6-8)7-11(19)15-12-17(4)16-13(22-12)23(14,20)21;2-1(3,4)5/h5-6H,7H2,1-4H3,(H2,14,20,21);(H,2,3,4,5)/q+1;/p-1/b15-12-;
InChIKeyOEOGQTJBOJMWOF-OBBOLZQKSA-M
XLogP-5.29
TPSA203.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 5-5.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The IUPAC name of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate (CID 10671476) is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate.
What is the SMILES notation for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The canonical SMILES for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is Cc1cc(C)[n+](CC(=O)/N=c2\sc(S(N)(=O)=O)nn2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
The InChIKey is OEOGQTJBOJMWOF-OBBOLZQKSA-M. The full InChI is InChI=1S/C13H18N5O3S2.ClHO4/c1-8-5-9(2)18(10(3)6-8)7-11(19)15-12-17(4)16-13(22-12)23(14,20)21;2-1(3,4)5/h5-6H,7H2,1-4H3,(H2,14,20,21);(H,2,3,4,5)/q+1;/p-1/b15-12-;.
What are the key properties of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate?
N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate has a molecular weight of 455.90 g/mol, XLogP of -5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)acetamide perchlorate is sourced from PubChem (CID 10671476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).