2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid

C20H18N2O4S — CID 9158170

IUPAC2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C20H18N2O4S/c1-13(20-22-15(12-27-20)11-18(23)24)19(25)21-14-7-9-17(10-8-14)26-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyITPPTNAROYCAHA-CYBMUJFWSA-N
MW382.44 g/mol
LogP4.30
Rot. Bonds7

About 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 9158170) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid
PubChem CID9158170
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid
SMILESC[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)c1nc(CC(=O)O)cs1
InChIInChI=1S/C20H18N2O4S/c1-13(20-22-15(12-27-20)11-18(23)24)19(25)21-14-7-9-17(10-8-14)26-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,25)(H,23,24)/t13-/m1/s1
InChIKeyITPPTNAROYCAHA-CYBMUJFWSA-N
XLogP4.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[1-(2-chloroanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 16642297
2-[2-[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158127
2-[2-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158193
2-[2-[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
CID 9158264
N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567910
2-[2-[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetate
CID 9158154
2-[2-[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1,3-thiazol-4-yl]acetic acid
CID 9158224
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 24855603
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
2-(4-methoxyphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 2952537
(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
2-(2-ethylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 43886755

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid (CID 9158170) is 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid is C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ITPPTNAROYCAHA-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-13(20-22-15(12-27-20)11-18(23)24)19(25)21-14-7-9-17(10-8-14)26-16-5-3-2-4-6-16/h2-10,12-13H,11H2,1H3,(H,21,25)(H,23,24)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 382.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 9158170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).