4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

C19H21BrClN3O3S2 — CID 20527097

IUPAC4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(/N=c2\scc(-c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S2.BrH/c1-22(2)28(24,25)15-9-10-17(20)16(11-15)18-12-27-19(23(18)3)21-13-5-7-14(26-4)8-6-13;/h5-12H,1-4H3;1H/b21-19-;
InChIKeyDWQIPJJLLFHPMM-WQGAEACMSA-N
MW518.89 g/mol
LogP4.48
Rot. Bonds5

About 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 20527097) has the molecular formula C19H21BrClN3O3S2 and a molecular weight of 518.89 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID20527097
Molecular FormulaC19H21BrClN3O3S2
Molecular Weight518.89 g/mol
Exact Mass516.99
IUPAC Name4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.COc1ccc(/N=c2\scc(-c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2C)cc1
InChIInChI=1S/C19H20ClN3O3S2.BrH/c1-22(2)28(24,25)15-9-10-17(20)16(11-15)18-12-27-19(23(18)3)21-13-5-7-14(26-4)8-6-13;/h5-12H,1-4H3;1H/b21-19-;
InChIKeyDWQIPJJLLFHPMM-WQGAEACMSA-N
XLogP4.48
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 20527097) is 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.COc1ccc(/N=c2\scc(-c3cc(S(=O)(=O)N(C)C)ccc3Cl)n2C)cc1.
What is the InChIKey of 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is DWQIPJJLLFHPMM-WQGAEACMSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2.BrH/c1-22(2)28(24,25)15-9-10-17(20)16(11-15)18-12-27-19(23(18)3)21-13-5-7-14(26-4)8-6-13;/h5-12H,1-4H3;1H/b21-19-;.
What are the key properties of 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 518.89 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).