(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

C17H22N2O3S2 — CID 163551552

IUPAC(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCNC(=O)CCC(=S)N1C(c2ccc(C)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O3S2/c1-3-18-14(20)8-9-15(23)19-13(17(21)22)10-24-16(19)12-6-4-11(2)5-7-12/h4-7,13,16H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,16?/m0/s1
InChIKeyFJMBKXDYYWGXHM-KNVGNIICSA-N
MW366.51 g/mol
LogP2.74
Rot. Bonds6

About (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 163551552) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID163551552
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCNC(=O)CCC(=S)N1C(c2ccc(C)cc2)SC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O3S2/c1-3-18-14(20)8-9-15(23)19-13(17(21)22)10-24-16(19)12-6-4-11(2)5-7-12/h4-7,13,16H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,16?/m0/s1
InChIKeyFJMBKXDYYWGXHM-KNVGNIICSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 163551552) is (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is CCNC(=O)CCC(=S)N1C(c2ccc(C)cc2)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FJMBKXDYYWGXHM-KNVGNIICSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-3-18-14(20)8-9-15(23)19-13(17(21)22)10-24-16(19)12-6-4-11(2)5-7-12/h4-7,13,16H,3,8-10H2,1-2H3,(H,18,20)(H,21,22)/t13-,16?/m0/s1.
What are the key properties of (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(ethylamino)-4-oxobutanethioyl]-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 163551552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).