(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

C20H21N3O4S — CID 69170877

IUPAC(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CS[C@H](c2ccc(OCCNCc3nc4ccccc4o3)cc2)N1
InChIInChI=1S/C20H21N3O4S/c24-20(25)16-12-28-19(23-16)13-5-7-14(8-6-13)26-10-9-21-11-18-22-15-3-1-2-4-17(15)27-18/h1-8,16,19,21,23H,9-12H2,(H,24,25)/t16?,19-/m1/s1
InChIKeyADAFHIZIFXUWMW-LRTDYKAYSA-N
MW399.47 g/mol
LogP2.78
Rot. Bonds8

About (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 69170877) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID69170877
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CS[C@H](c2ccc(OCCNCc3nc4ccccc4o3)cc2)N1
InChIInChI=1S/C20H21N3O4S/c24-20(25)16-12-28-19(23-16)13-5-7-14(8-6-13)26-10-9-21-11-18-22-15-3-1-2-4-17(15)27-18/h1-8,16,19,21,23H,9-12H2,(H,24,25)/t16?,19-/m1/s1
InChIKeyADAFHIZIFXUWMW-LRTDYKAYSA-N
XLogP2.78
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
(2R,4R)-2-[4-(naphthalen-1-ylmethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1273319
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
CID 70169603
(2R)-2-[4-[2-[ethyl(pyridin-2-yl)amino]ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 25072171
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398
methyl 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[(3-benzoylthiophen-2-yl)amino]propanoate
CID 54163444
2-(1,3-benzoxazol-2-ylmethylamino)ethyl methanesulfonate
CID 86637355
(2R,4S)-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 7018530
2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
CID 142706808
3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[2-(3-methoxybenzoyl)anilino]propanoic acid
CID 54243240
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 69170877) is (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CS[C@H](c2ccc(OCCNCc3nc4ccccc4o3)cc2)N1.
What is the InChIKey of (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ADAFHIZIFXUWMW-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-20(25)16-12-28-19(23-16)13-5-7-14(8-6-13)26-10-9-21-11-18-22-15-3-1-2-4-17(15)27-18/h1-8,16,19,21,23H,9-12H2,(H,24,25)/t16?,19-/m1/s1.
What are the key properties of (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 69170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).