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

C20H21BrCl2N2O2S2 — CID 20527147

IUPAC2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
SMILESBr.CCc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)n2C)c(CC)c1
InChIInChI=1S/C20H20Cl2N2O2S2.BrH/c1-4-13-6-9-17(14(5-2)10-13)23-20-24(3)18(12-27-20)15-7-8-16(21)19(11-15)28(22,25)26;/h6-12H,4-5H2,1-3H3;1H/b23-20-;
InChIKeyBBNXTBDTYHAZIM-QTXBERLJSA-N
MW536.34 g/mol
LogP6.27
Rot. Bonds5

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

2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide (PubChem CID 20527147) has the molecular formula C20H21BrCl2N2O2S2 and a molecular weight of 536.34 g/mol. Its IUPAC name is 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
PubChem CID20527147
Molecular FormulaC20H21BrCl2N2O2S2
Molecular Weight536.34 g/mol
Exact Mass533.96
IUPAC Name2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
SMILESBr.CCc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)n2C)c(CC)c1
InChIInChI=1S/C20H20Cl2N2O2S2.BrH/c1-4-13-6-9-17(14(5-2)10-13)23-20-24(3)18(12-27-20)15-7-8-16(21)19(11-15)28(22,25)26;/h6-12H,4-5H2,1-3H3;1H/b23-20-;
InChIKeyBBNXTBDTYHAZIM-QTXBERLJSA-N
XLogP6.27
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.34
LogP ≤ 56.27
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-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The IUPAC name of 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide (CID 20527147) is 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide.
What is the SMILES notation for 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The canonical SMILES for 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide is Br.CCc1ccc(/N=c2\scc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)n2C)c(CC)c1.
What is the InChIKey of 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
The InChIKey is BBNXTBDTYHAZIM-QTXBERLJSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S2.BrH/c1-4-13-6-9-17(14(5-2)10-13)23-20-24(3)18(12-27-20)15-7-8-16(21)19(11-15)28(22,25)26;/h6-12H,4-5H2,1-3H3;1H/b23-20-;.
What are the key properties of 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide?
2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide has a molecular weight of 536.34 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2,4-diethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide is sourced from PubChem (CID 20527147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).