2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C20H20ClN3O4S2 — CID 20527194

IUPAC2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCCO4)n2C)ccc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-23(2)30(25,26)19-10-13(4-6-15(19)21)16-12-29-20(24(16)3)22-14-5-7-17-18(11-14)28-9-8-27-17/h4-7,10-12H,8-9H2,1-3H3/b22-20-
InChIKeyIVPWBNLACNTBAK-XDOYNYLZSA-N
MW465.98 g/mol
LogP3.66
Rot. Bonds4

About 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 20527194) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID20527194
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC Name2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCCO4)n2C)ccc1Cl
InChIInChI=1S/C20H20ClN3O4S2/c1-23(2)30(25,26)19-10-13(4-6-15(19)21)16-12-29-20(24(16)3)22-14-5-7-17-18(11-14)28-9-8-27-17/h4-7,10-12H,8-9H2,1-3H3/b22-20-
InChIKeyIVPWBNLACNTBAK-XDOYNYLZSA-N
XLogP3.66
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.66
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 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 20527194) is 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc4c(c3)OCCO4)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IVPWBNLACNTBAK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-23(2)30(25,26)19-10-13(4-6-15(19)21)16-12-29-20(24(16)3)22-14-5-7-17-18(11-14)28-9-8-27-17/h4-7,10-12H,8-9H2,1-3H3/b22-20-.
What are the key properties of 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 465.98 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 20527194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).