(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

C18H15NO6S — CID 7280950

IUPAC(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Oc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO6S/c20-17(21)13-8-26-16(19-13)10-1-4-12(5-2-10)25-18(22)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,16,19H,8-9H2,(H,20,21)/t13-,16+/m1/s1
InChIKeyQYINCPWVXWEDGG-CJNGLKHVSA-N
MW373.39 g/mol
LogP2.42
Rot. Bonds4

About (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7280950) has the molecular formula C18H15NO6S and a molecular weight of 373.39 g/mol. Its IUPAC name is (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID7280950
Molecular FormulaC18H15NO6S
Molecular Weight373.39 g/mol
Exact Mass373.06
IUPAC Name(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(Oc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO6S/c20-17(21)13-8-26-16(19-13)10-1-4-12(5-2-10)25-18(22)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,16,19H,8-9H2,(H,20,21)/t13-,16+/m1/s1
InChIKeyQYINCPWVXWEDGG-CJNGLKHVSA-N
XLogP2.42
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7280944
(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
(2R,4S)-2-[4-(furan-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7045930
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazolidine-4-carboxylic acid
CID 60868967
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(2S,4S)-2-(6-methyl-1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1227022
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
1,3-benzodioxol-5-yl (2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7741492
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 7280950) is (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is O=C(Oc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QYINCPWVXWEDGG-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H15NO6S/c20-17(21)13-8-26-16(19-13)10-1-4-12(5-2-10)25-18(22)11-3-6-14-15(7-11)24-9-23-14/h1-7,13,16,19H,8-9H2,(H,20,21)/t13-,16+/m1/s1.
What are the key properties of (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 373.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[4-(1,3-benzodioxole-5-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7280950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).