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

C21H19NO5S — CID 3123276

IUPAC3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C21H19NO5S/c1-25-17-8-7-14(12-18(17)26-2)20-22(9-10-28-20)19(23)15-11-13-5-3-4-6-16(13)27-21(15)24/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLSHVVRDKKLZRKE-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.70
Rot. Bonds4

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

3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 3123276) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID3123276
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESCOc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1OC
InChIInChI=1S/C21H19NO5S/c1-25-17-8-7-14(12-18(17)26-2)20-22(9-10-28-20)19(23)15-11-13-5-3-4-6-16(13)27-21(15)24/h3-8,11-12,20H,9-10H2,1-2H3
InChIKeyLSHVVRDKKLZRKE-UHFFFAOYSA-N
XLogP3.70
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.70
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 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 3123276) is 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is COc1ccc(C2SCCN2C(=O)c2cc3ccccc3oc2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is LSHVVRDKKLZRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-17-8-7-14(12-18(17)26-2)20-22(9-10-28-20)19(23)15-11-13-5-3-4-6-16(13)27-21(15)24/h3-8,11-12,20H,9-10H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 397.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 3123276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).