2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide

C17H15BrCl2N2O2S2 — CID 20527177

IUPAC2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
SMILESBr.Cc1ccccc1/N=c1\scc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)n1C
InChIInChI=1S/C17H14Cl2N2O2S2.BrH/c1-11-5-3-4-6-14(11)20-17-21(2)15(10-24-17)12-7-8-13(18)16(9-12)25(19,22)23;/h3-10H,1-2H3;1H/b20-17-;
InChIKeyWCSNEHJTXOHFEQ-BZHDPTRRSA-N
MW494.26 g/mol
LogP5.45
Rot. Bonds3

About 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide

2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide (PubChem CID 20527177) has the molecular formula C17H15BrCl2N2O2S2 and a molecular weight of 494.26 g/mol. Its IUPAC name is 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
PubChem CID20527177
Molecular FormulaC17H15BrCl2N2O2S2
Molecular Weight494.26 g/mol
Exact Mass491.91
IUPAC Name2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
SMILESBr.Cc1ccccc1/N=c1\scc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)n1C
InChIInChI=1S/C17H14Cl2N2O2S2.BrH/c1-11-5-3-4-6-14(11)20-17-21(2)15(10-24-17)12-7-8-13(18)16(9-12)25(19,22)23;/h3-10H,1-2H3;1H/b20-17-;
InChIKeyWCSNEHJTXOHFEQ-BZHDPTRRSA-N
XLogP5.45
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.26
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The IUPAC name of 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide (CID 20527177) is 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide.
What is the SMILES notation for 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The canonical SMILES for 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide is Br.Cc1ccccc1/N=c1\scc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)n1C.
What is the InChIKey of 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The InChIKey is WCSNEHJTXOHFEQ-BZHDPTRRSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S2.BrH/c1-11-5-3-4-6-14(11)20-17-21(2)15(10-24-17)12-7-8-13(18)16(9-12)25(19,22)23;/h3-10H,1-2H3;1H/b20-17-;.
What are the key properties of 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide has a molecular weight of 494.26 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide is sourced from PubChem (CID 20527177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).