5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide

C19H18ClN3O4S2 — CID 20527110

IUPAC5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCO4)n2C)ccc1Cl
InChIInChI=1S/C19H18ClN3O4S2/c1-22(2)29(24,25)18-8-12(4-6-14(18)20)15-10-28-19(23(15)3)21-13-5-7-16-17(9-13)27-11-26-16/h4-10H,11H2,1-3H3/b21-19-
InChIKeyBQOYBZOSXWAVJS-VZCXRCSSSA-N
MW451.96 g/mol
LogP3.62
Rot. Bonds4

About 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide

5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide (PubChem CID 20527110) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide
PubChem CID20527110
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCO4)n2C)ccc1Cl
InChIInChI=1S/C19H18ClN3O4S2/c1-22(2)29(24,25)18-8-12(4-6-14(18)20)15-10-28-19(23(15)3)21-13-5-7-16-17(9-13)27-11-26-16/h4-10H,11H2,1-3H3/b21-19-
InChIKeyBQOYBZOSXWAVJS-VZCXRCSSSA-N
XLogP3.62
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide (CID 20527110) is 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCO4)n2C)ccc1Cl.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide?
The InChIKey is BQOYBZOSXWAVJS-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-22(2)29(24,25)18-8-12(4-6-14(18)20)15-10-28-19(23(15)3)21-13-5-7-16-17(9-13)27-11-26-16/h4-10H,11H2,1-3H3/b21-19-.
What are the key properties of 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide?
5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.96 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-ylimino)-3-methyl-1,3-thiazol-4-yl]-2-chloro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 20527110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).