2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid

C13H15NO4S — CID 60868967

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc3c(c2)OCCCO3)N1
InChIInChI=1S/C13H15NO4S/c15-13(16)9-7-19-12(14-9)8-2-3-10-11(6-8)18-5-1-4-17-10/h2-3,6,9,12,14H,1,4-5,7H2,(H,15,16)
InChIKeyQWWKMPNOIFNGCH-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.64
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 60868967) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID60868967
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc3c(c2)OCCCO3)N1
InChIInChI=1S/C13H15NO4S/c15-13(16)9-7-19-12(14-9)8-2-3-10-11(6-8)18-5-1-4-17-10/h2-3,6,9,12,14H,1,4-5,7H2,(H,15,16)
InChIKeyQWWKMPNOIFNGCH-UHFFFAOYSA-N
XLogP1.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 686239
(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280950
(2R,4R)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280944
(4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107773712
(2R,4S)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40649091
(2R,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728224
(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1227022
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(4R)-2-(4-acetamidophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11242572

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid (CID 60868967) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSC(c2ccc3c(c2)OCCCO3)N1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QWWKMPNOIFNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-13(16)9-7-19-12(14-9)8-2-3-10-11(6-8)18-5-1-4-17-10/h2-3,6,9,12,14H,1,4-5,7H2,(H,15,16).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 60868967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).