2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C13H15Br2NO4S — CID 53270631

IUPAC2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(Br)c(Br)c(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H15Br2NO4S/c1-13(2)10(12(18)19)16-11(21-13)7-8(15)5(14)4-6(20-3)9(7)17/h4,10-11,16-17H,1-3H3,(H,18,19)
InChIKeyDLZZREGMVCEFHP-UHFFFAOYSA-N
MW441.14 g/mol
LogP3.49
Rot. Bonds3

About 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270631) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270631
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(Br)c(Br)c(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H15Br2NO4S/c1-13(2)10(12(18)19)16-11(21-13)7-8(15)5(14)4-6(20-3)9(7)17/h4,10-11,16-17H,1-3H3,(H,18,19)
InChIKeyDLZZREGMVCEFHP-UHFFFAOYSA-N
XLogP3.49
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 53270631) is 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COc1cc(Br)c(Br)c(C2NC(C(=O)O)C(C)(C)S2)c1O.
What is the InChIKey of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DLZZREGMVCEFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c1-13(2)10(12(18)19)16-11(21-13)7-8(15)5(14)4-6(20-3)9(7)17/h4,10-11,16-17H,1-3H3,(H,18,19).
What are the key properties of 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 441.14 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).