2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

C18H19BrClN3O3S2 — CID 13091807

IUPAC2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2.BrH/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13;/h4-11,23H,1-3H3;1H/b20-18-;
InChIKeyOQDQNYAJIAODFL-GQQUDWLYSA-N
MW504.86 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 13091807) has the molecular formula C18H19BrClN3O3S2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID13091807
Molecular FormulaC18H19BrClN3O3S2
Molecular Weight504.86 g/mol
Exact Mass502.97
IUPAC Name2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H18ClN3O3S2.BrH/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13;/h4-11,23H,1-3H3;1H/b20-18-;
InChIKeyOQDQNYAJIAODFL-GQQUDWLYSA-N
XLogP4.17
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
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 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 13091807) is 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(O)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is OQDQNYAJIAODFL-GQQUDWLYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S2.BrH/c1-21(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(22(16)3)20-13-5-7-14(23)8-6-13;/h4-11,23H,1-3H3;1H/b20-18-;.
What are the key properties of 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 504.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 13091807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).