2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

C13H10BrClN2O4S — CID 53270106

IUPAC2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESNc1oc2c(Br)cc(Cl)cc2c(=O)c1C1NC(C(=O)O)CS1
InChIInChI=1S/C13H10BrClN2O4S/c14-6-2-4(15)1-5-9(18)8(11(16)21-10(5)6)12-17-7(3-22-12)13(19)20/h1-2,7,12,17H,3,16H2,(H,19,20)
InChIKeyYMBRURWZHYEAKH-UHFFFAOYSA-N
MW405.66 g/mol
LogP2.58
Rot. Bonds2

About 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid

2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270106) has the molecular formula C13H10BrClN2O4S and a molecular weight of 405.66 g/mol. Its IUPAC name is 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270106
Molecular FormulaC13H10BrClN2O4S
Molecular Weight405.66 g/mol
Exact Mass403.92
IUPAC Name2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESNc1oc2c(Br)cc(Cl)cc2c(=O)c1C1NC(C(=O)O)CS1
InChIInChI=1S/C13H10BrClN2O4S/c14-6-2-4(15)1-5-9(18)8(11(16)21-10(5)6)12-17-7(3-22-12)13(19)20/h1-2,7,12,17H,3,16H2,(H,19,20)
InChIKeyYMBRURWZHYEAKH-UHFFFAOYSA-N
XLogP2.58
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid (CID 53270106) is 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is Nc1oc2c(Br)cc(Cl)cc2c(=O)c1C1NC(C(=O)O)CS1.
What is the InChIKey of 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YMBRURWZHYEAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O4S/c14-6-2-4(15)1-5-9(18)8(11(16)21-10(5)6)12-17-7(3-22-12)13(19)20/h1-2,7,12,17H,3,16H2,(H,19,20).
What are the key properties of 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid?
2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 405.66 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-8-bromo-6-chloro-4-oxochromen-3-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).