3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

C20H16BrNO4S — CID 4589668

IUPAC3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1Br
InChIInChI=1S/C20H16BrNO4S/c1-25-17-7-6-13(11-15(17)21)19-22(8-9-27-19)18(23)14-10-12-4-2-3-5-16(12)26-20(14)24/h2-7,10-11,19H,8-9H2,1H3
InChIKeyMVJLDJBZDAMZEY-UHFFFAOYSA-N
MW446.32 g/mol
LogP4.45
Rot. Bonds3

About 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 4589668) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID4589668
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Name3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1Br
InChIInChI=1S/C20H16BrNO4S/c1-25-17-7-6-13(11-15(17)21)19-22(8-9-27-19)18(23)14-10-12-4-2-3-5-16(12)26-20(14)24/h2-7,10-11,19H,8-9H2,1H3
InChIKeyMVJLDJBZDAMZEY-UHFFFAOYSA-N
XLogP4.45
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 4589668) is 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is COc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1Br.
What is the InChIKey of 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is MVJLDJBZDAMZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c1-25-17-7-6-13(11-15(17)21)19-22(8-9-27-19)18(23)14-10-12-4-2-3-5-16(12)26-20(14)24/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 446.32 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 4589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).