2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide

C18H20ClN3O4S2 — CID 13091804

IUPAC2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4S2/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13/h4-10,23-24H,11H2,1-3H3/b20-17-
InChIKeyLQFDQKLQECFMQX-JZJYNLBNSA-N
MW441.96 g/mol
LogP2.81
Rot. Bonds4

About 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 13091804) has the molecular formula C18H20ClN3O4S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID13091804
Molecular FormulaC18H20ClN3O4S2
Molecular Weight441.96 g/mol
Exact Mass441.06
IUPAC Name2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C18H20ClN3O4S2/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13/h4-10,23-24H,11H2,1-3H3/b20-17-
InChIKeyLQFDQKLQECFMQX-JZJYNLBNSA-N
XLogP2.81
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide (CID 13091804) is 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide is CN1/C(=N/c2ccc(O)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LQFDQKLQECFMQX-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H20ClN3O4S2/c1-21(2)28(25,26)16-10-12(4-9-15(16)19)18(24)11-27-17(22(18)3)20-13-5-7-14(23)8-6-13/h4-10,23-24H,11H2,1-3H3/b20-17-.
What are the key properties of 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 441.96 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-hydroxy-2-(4-hydroxyphenyl)imino-3-methyl-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 13091804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).