6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

C21H18BrNO5S — CID 4150408

IUPAC6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)c1
InChIInChI=1S/C21H18BrNO5S/c1-26-14-4-6-18(27-2)15(11-14)20-23(7-8-29-20)19(24)16-10-12-9-13(22)3-5-17(12)28-21(16)25/h3-6,9-11,20H,7-8H2,1-2H3
InChIKeySNLRIJFJXTZUAN-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.46
Rot. Bonds4

About 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 4150408) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID4150408
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Name6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(OC)c(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)c1
InChIInChI=1S/C21H18BrNO5S/c1-26-14-4-6-18(27-2)15(11-14)20-23(7-8-29-20)19(24)16-10-12-9-13(22)3-5-17(12)28-21(16)25/h3-6,9-11,20H,7-8H2,1-2H3
InChIKeySNLRIJFJXTZUAN-UHFFFAOYSA-N
XLogP4.46
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 4150408) is 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is COc1ccc(OC)c(C2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)c1.
What is the InChIKey of 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is SNLRIJFJXTZUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-26-14-4-6-18(27-2)15(11-14)20-23(7-8-29-20)19(24)16-10-12-9-13(22)3-5-17(12)28-21(16)25/h3-6,9-11,20H,7-8H2,1-2H3.
What are the key properties of 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 476.35 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 4150408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).