(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C13H12BrNO3S — CID 2275721

IUPAC(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC#CCOc1ccc(Br)cc1[C@H]1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C13H12BrNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h1,3-4,6,10,12,15H,5,7H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyZBZHPYBZAQDIQJ-PWSUYJOCSA-N
MW342.21 g/mol
LogP2.25
Rot. Bonds4

About (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 2275721) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID2275721
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESC#CCOc1ccc(Br)cc1[C@H]1N[C@@H](C(=O)O)CS1
InChIInChI=1S/C13H12BrNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h1,3-4,6,10,12,15H,5,7H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyZBZHPYBZAQDIQJ-PWSUYJOCSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(4-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 104881292
(4S)-2-(4-bromo-2-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 107774029
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817643
(4R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 22827572
(2R,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728224
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728223
2-(5-bromo-3-chloro-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270129
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2R,4R)-2-(2,3-dihydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 686230
2-[2-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 24697394
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
2-naphthalen-1-yl-1,3-thiazolidine-4-carboxylic acid
CID 3141767

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 2275721) is (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is C#CCOc1ccc(Br)cc1[C@H]1N[C@@H](C(=O)O)CS1.
What is the InChIKey of (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZBZHPYBZAQDIQJ-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-2-5-18-11-4-3-8(14)6-9(11)12-15-10(7-19-12)13(16)17/h1,3-4,6,10,12,15H,5,7H2,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 342.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(5-bromo-2-prop-2-ynoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 2275721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).