(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C20H22N2O2S — CID 164880503

IUPAC(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(N3Cc4ccccc4C3)cc2)N[C@H]1C(=O)O
InChIInChI=1S/C20H22N2O2S/c1-20(2)17(19(23)24)21-18(25-20)13-7-9-16(10-8-13)22-11-14-5-3-4-6-15(14)12-22/h3-10,17-18,21H,11-12H2,1-2H3,(H,23,24)/t17-,18?/m0/s1
InChIKeyWJSCWSXFMPAODZ-ZENAZSQFSA-N
MW354.47 g/mol
LogP3.77
Rot. Bonds3

About (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 164880503) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID164880503
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC Name(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC(c2ccc(N3Cc4ccccc4C3)cc2)N[C@H]1C(=O)O
InChIInChI=1S/C20H22N2O2S/c1-20(2)17(19(23)24)21-18(25-20)13-7-9-16(10-8-13)22-11-14-5-3-4-6-15(14)12-22/h3-10,17-18,21H,11-12H2,1-2H3,(H,23,24)/t17-,18?/m0/s1
InChIKeyWJSCWSXFMPAODZ-ZENAZSQFSA-N
XLogP3.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 164880503) is (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC1(C)SC(c2ccc(N3Cc4ccccc4C3)cc2)N[C@H]1C(=O)O.
What is the InChIKey of (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WJSCWSXFMPAODZ-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-20(2)17(19(23)24)21-18(25-20)13-7-9-16(10-8-13)22-11-14-5-3-4-6-15(14)12-22/h3-10,17-18,21H,11-12H2,1-2H3,(H,23,24)/t17-,18?/m0/s1.
What are the key properties of (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
(4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 354.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(1,3-dihydroisoindol-2-yl)phenyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 164880503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).