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

C19H21NO5S — CID 53270605

IUPAC2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)CS3)o2)c1
InChIInChI=1S/C19H21NO5S/c1-2-3-9-24-19(23)13-6-4-5-12(10-13)15-7-8-16(25-15)17-20-14(11-26-17)18(21)22/h4-8,10,14,17,20H,2-3,9,11H2,1H3,(H,21,22)
InChIKeyTUOMUYSHNSOAES-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.69
Rot. Bonds7

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

2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270605) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270605
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)CS3)o2)c1
InChIInChI=1S/C19H21NO5S/c1-2-3-9-24-19(23)13-6-4-5-12(10-13)15-7-8-16(25-15)17-20-14(11-26-17)18(21)22/h4-8,10,14,17,20H,2-3,9,11H2,1H3,(H,21,22)
InChIKeyTUOMUYSHNSOAES-UHFFFAOYSA-N
XLogP3.69
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 53270578
5,5-dimethyl-2-[5-(3-propoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 53270607
5-(3-propoxycarbonylphenyl)furan-2-carboxylic acid
CID 17274125
1,1'-biphenyl;butyl benzoate
CID 67401065
2-[5-(2-methylcyclopropyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 24700314
(2R,4R)-2-(3-pentylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11087152
2-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 19615268
(111C)butyl benzoate
CID 11994383
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50885648
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 53270605) is 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is CCCCOC(=O)c1cccc(-c2ccc(C3NC(C(=O)O)CS3)o2)c1.
What is the InChIKey of 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TUOMUYSHNSOAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-3-9-24-19(23)13-6-4-5-12(10-13)15-7-8-16(25-15)17-20-14(11-26-17)18(21)22/h4-8,10,14,17,20H,2-3,9,11H2,1H3,(H,21,22).
What are the key properties of 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-butoxycarbonylphenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).