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

C20H16BrNO3S — CID 5074589

IUPAC6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCc1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C20H16BrNO3S/c1-12-2-4-13(5-3-12)19-22(8-9-26-19)18(23)16-11-14-10-15(21)6-7-17(14)25-20(16)24/h2-7,10-11,19H,8-9H2,1H3
InChIKeyAHLOYDTWZUVSAV-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.75
Rot. Bonds2

About 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 5074589) has the molecular formula C20H16BrNO3S and a molecular weight of 430.32 g/mol. Its IUPAC name is 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID5074589
Molecular FormulaC20H16BrNO3S
Molecular Weight430.32 g/mol
Exact Mass429.00
IUPAC Name6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCc1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1
InChIInChI=1S/C20H16BrNO3S/c1-12-2-4-13(5-3-12)19-22(8-9-26-19)18(23)16-11-14-10-15(21)6-7-17(14)25-20(16)24/h2-7,10-11,19H,8-9H2,1H3
InChIKeyAHLOYDTWZUVSAV-UHFFFAOYSA-N
XLogP4.75
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 5074589) is 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is Cc1ccc(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1.
What is the InChIKey of 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is AHLOYDTWZUVSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3S/c1-12-2-4-13(5-3-12)19-22(8-9-26-19)18(23)16-11-14-10-15(21)6-7-17(14)25-20(16)24/h2-7,10-11,19H,8-9H2,1H3.
What are the key properties of 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 430.32 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(4-methylphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 5074589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).