2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

C18H17BrClN3O4S2 — CID 20527158

IUPAC2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.Cn1c(-c2ccc(Cl)c(S(N)(=O)=O)c2)cs/c1=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN3O4S2.BrH/c1-22-14(11-2-4-13(19)17(8-11)28(20,23)24)10-27-18(22)21-12-3-5-15-16(9-12)26-7-6-25-15;/h2-5,8-10H,6-7H2,1H3,(H2,20,23,24);1H/b21-18-;
InChIKeyKHYAGTROSFKQKY-WIPIHYDQSA-N
MW518.84 g/mol
LogP3.64
Rot. Bonds3

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

2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (PubChem CID 20527158) has the molecular formula C18H17BrClN3O4S2 and a molecular weight of 518.84 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]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
PubChem CID20527158
Molecular FormulaC18H17BrClN3O4S2
Molecular Weight518.84 g/mol
Exact Mass516.95
IUPAC Name2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.Cn1c(-c2ccc(Cl)c(S(N)(=O)=O)c2)cs/c1=N\c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16ClN3O4S2.BrH/c1-22-14(11-2-4-13(19)17(8-11)28(20,23)24)10-27-18(22)21-12-3-5-15-16(9-12)26-7-6-25-15;/h2-5,8-10H,6-7H2,1H3,(H2,20,23,24);1H/b21-18-;
InChIKeyKHYAGTROSFKQKY-WIPIHYDQSA-N
XLogP3.64
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
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]benzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (CID 20527158) is 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.
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]benzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is Br.Cn1c(-c2ccc(Cl)c(S(N)(=O)=O)c2)cs/c1=N\c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The InChIKey is KHYAGTROSFKQKY-WIPIHYDQSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2.BrH/c1-22-14(11-2-4-13(19)17(8-11)28(20,23)24)10-27-18(22)21-12-3-5-15-16(9-12)26-7-6-25-15;/h2-5,8-10H,6-7H2,1H3,(H2,20,23,24);1H/b21-18-;.
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]benzenesulfonamide;hydrobromide?
2-chloro-5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide has a molecular weight of 518.84 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 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]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).