sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride

C21H22NNaO3S — CID 173387212

IUPACsodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride
SMILESCC1(C)Oc2ccc(CC3SC(=O)NC3=O)cc2CC1c1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H21NO3S.Na.H/c1-21(2)16(14-6-4-3-5-7-14)12-15-10-13(8-9-17(15)25-21)11-18-19(23)22-20(24)26-18;;/h3-10,16,18H,11-12H2,1-2H3,(H,22,23,24);;/q;+1;-1
InChIKeyCOINPZZNGNKPPJ-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.19
Rot. Bonds3

About sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride

sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride (PubChem CID 173387212) has the molecular formula C21H22NNaO3S and a molecular weight of 391.47 g/mol. Its IUPAC name is sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride.

Molecular Properties

Compound Namesodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride
PubChem CID173387212
Molecular FormulaC21H22NNaO3S
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Namesodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride
SMILESCC1(C)Oc2ccc(CC3SC(=O)NC3=O)cc2CC1c1ccccc1.[H-].[Na+]
InChIInChI=1S/C21H21NO3S.Na.H/c1-21(2)16(14-6-4-3-5-7-14)12-15-10-13(8-9-17(15)25-21)11-18-19(23)22-20(24)26-18;;/h3-10,16,18H,11-12H2,1-2H3,(H,22,23,24);;/q;+1;-1
InChIKeyCOINPZZNGNKPPJ-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride?
The IUPAC name of sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride (CID 173387212) is sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride.
What is the SMILES notation for sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride?
The canonical SMILES for sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride is CC1(C)Oc2ccc(CC3SC(=O)NC3=O)cc2CC1c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride?
The InChIKey is COINPZZNGNKPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S.Na.H/c1-21(2)16(14-6-4-3-5-7-14)12-15-10-13(8-9-17(15)25-21)11-18-19(23)22-20(24)26-18;;/h3-10,16,18H,11-12H2,1-2H3,(H,22,23,24);;/q;+1;-1.
What are the key properties of sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride?
sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride has a molecular weight of 391.47 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione;hydride is sourced from PubChem (CID 173387212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).