2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide

C16H15BrCl2N2O3S2 — CID 20527317

IUPAC2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide
SMILESBr.CN1/C(=N/c2ccccc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C16H14Cl2N2O3S2.BrH/c1-20-15(19-12-5-3-2-4-6-12)24-10-16(20,21)11-7-8-13(17)14(9-11)25(18,22)23;/h2-9,21H,10H2,1H3;1H/b19-15-;
InChIKeyPXPWVNAXVVTNLR-HVENRQQKSA-N
MW498.25 g/mol
LogP4.36
Rot. Bonds3

About 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide

2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide (PubChem CID 20527317) has the molecular formula C16H15BrCl2N2O3S2 and a molecular weight of 498.25 g/mol. Its IUPAC name is 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide
PubChem CID20527317
Molecular FormulaC16H15BrCl2N2O3S2
Molecular Weight498.25 g/mol
Exact Mass495.91
IUPAC Name2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide
SMILESBr.CN1/C(=N/c2ccccc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C16H14Cl2N2O3S2.BrH/c1-20-15(19-12-5-3-2-4-6-12)24-10-16(20,21)11-7-8-13(17)14(9-11)25(18,22)23;/h2-9,21H,10H2,1H3;1H/b19-15-;
InChIKeyPXPWVNAXVVTNLR-HVENRQQKSA-N
XLogP4.36
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide?
The IUPAC name of 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide (CID 20527317) is 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide.
What is the SMILES notation for 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide?
The canonical SMILES for 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide is Br.CN1/C(=N/c2ccccc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide?
The InChIKey is PXPWVNAXVVTNLR-HVENRQQKSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S2.BrH/c1-20-15(19-12-5-3-2-4-6-12)24-10-16(20,21)11-7-8-13(17)14(9-11)25(18,22)23;/h2-9,21H,10H2,1H3;1H/b19-15-;.
What are the key properties of 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide?
2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide has a molecular weight of 498.25 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-hydroxy-3-methyl-2-phenylimino-1,3-thiazolidin-4-yl)benzenesulfonyl chloride;hydrobromide is sourced from PubChem (CID 20527317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).