2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one

C21H20N2O3S — CID 44817437

IUPAC2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one
SMILESCc1cc(=O)oc2cc(N3C(=O)CSC3c3ccc(N(C)C)cc3)ccc12
InChIInChI=1S/C21H20N2O3S/c1-13-10-20(25)26-18-11-16(8-9-17(13)18)23-19(24)12-27-21(23)14-4-6-15(7-5-14)22(2)3/h4-11,21H,12H2,1-3H3
InChIKeyRCUHRHQGAXXZNC-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.95
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one

2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one (PubChem CID 44817437) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one
PubChem CID44817437
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one
SMILESCc1cc(=O)oc2cc(N3C(=O)CSC3c3ccc(N(C)C)cc3)ccc12
InChIInChI=1S/C21H20N2O3S/c1-13-10-20(25)26-18-11-16(8-9-17(13)18)23-19(24)12-27-21(23)14-4-6-15(7-5-14)22(2)3/h4-11,21H,12H2,1-3H3
InChIKeyRCUHRHQGAXXZNC-UHFFFAOYSA-N
XLogP3.95
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.95
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 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one (CID 44817437) is 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one is Cc1cc(=O)oc2cc(N3C(=O)CSC3c3ccc(N(C)C)cc3)ccc12.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one?
The InChIKey is RCUHRHQGAXXZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-10-20(25)26-18-11-16(8-9-17(13)18)23-19(24)12-27-21(23)14-4-6-15(7-5-14)22(2)3/h4-11,21H,12H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one?
2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-(4-methyl-2-oxochromen-7-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 44817437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).