(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

C19H17NO2S — CID 102101973

IUPAC(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C#Cc2ccc(C3N[C@H](C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)18-20-17(12-23-18)19(21)22/h2-5,8-11,17-18,20H,12H2,1H3,(H,21,22)/t17-,18?/m0/s1
InChIKeyTZWNLUKVISUKIJ-ZENAZSQFSA-N
MW323.42 g/mol
LogP3.18
Rot. Bonds2

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

(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 102101973) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID102101973
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(C#Cc2ccc(C3N[C@H](C(=O)O)CS3)cc2)cc1
InChIInChI=1S/C19H17NO2S/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)18-20-17(12-23-18)19(21)22/h2-5,8-11,17-18,20H,12H2,1H3,(H,21,22)/t17-,18?/m0/s1
InChIKeyTZWNLUKVISUKIJ-ZENAZSQFSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(4R)-2-(4-ethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 61146631
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(4R)-2-(4-acetamidophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 11242572
(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40574393
(4R)-2-[4-(difluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 115524578
2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2732724
(2S,4S)-2-(3-methoxy-4-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 689537
(4R)-2-(3-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6708491
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7018530
N-butan-2-yl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 143393756

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 102101973) is (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(C#Cc2ccc(C3N[C@H](C(=O)O)CS3)cc2)cc1.
What is the InChIKey of (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is TZWNLUKVISUKIJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-2-4-14(5-3-13)6-7-15-8-10-16(11-9-15)18-20-17(12-23-18)19(21)22/h2-5,8-11,17-18,20H,12H2,1H3,(H,21,22)/t17-,18?/m0/s1.
What are the key properties of (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-[2-(4-methylphenyl)ethynyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 102101973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).