5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid

C20H23NO5S — CID 53270607

IUPAC5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c1
InChIInChI=1S/C20H23NO5S/c1-4-10-25-19(24)13-7-5-6-12(11-13)14-8-9-15(26-14)17-21-16(18(22)23)20(2,3)27-17/h5-9,11,16-17,21H,4,10H2,1-3H3,(H,22,23)
InChIKeyFYHMYLVTPVJEOB-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.08
Rot. Bonds6

About 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid

5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270607) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270607
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c1
InChIInChI=1S/C20H23NO5S/c1-4-10-25-19(24)13-7-5-6-12(11-13)14-8-9-15(26-14)17-21-16(18(22)23)20(2,3)27-17/h5-9,11,16-17,21H,4,10H2,1-3H3,(H,22,23)
InChIKeyFYHMYLVTPVJEOB-UHFFFAOYSA-N
XLogP4.08
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270579
2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 53270605
5-(3-propoxycarbonylphenyl)furan-2-carboxylic acid
CID 17274125
2-[5-(2,3-dichlorophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270491
2-[5-(4-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 53270578
methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 90178873
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
(4S)-5,5-dimethyl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11837459
propyl 3-[5-[[2-(3-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5240678
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 53270607) is 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is CCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c1.
What is the InChIKey of 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FYHMYLVTPVJEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-4-10-25-19(24)13-7-5-6-12(11-13)14-8-9-15(26-14)17-21-16(18(22)23)20(2,3)27-17/h5-9,11,16-17,21H,4,10H2,1-3H3,(H,22,23).
What are the key properties of 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).