2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid

C26H22N2O5S — CID 71266188

IUPAC2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1csc(=O)n1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H22N2O5S/c1-17(19-5-3-2-4-6-19)33-25(31)27-23-16-34-26(32)28(23)22-13-11-21(12-14-22)20-9-7-18(8-10-20)15-24(29)30/h2-14,16-17H,15H2,1H3,(H,27,31)(H,29,30)
InChIKeyQPEQFNILVABBIK-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.50
Rot. Bonds7

About 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid

2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid (PubChem CID 71266188) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
PubChem CID71266188
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1csc(=O)n1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H22N2O5S/c1-17(19-5-3-2-4-6-19)33-25(31)27-23-16-34-26(32)28(23)22-13-11-21(12-14-22)20-9-7-18(8-10-20)15-24(29)30/h2-14,16-17H,15H2,1H3,(H,27,31)(H,29,30)
InChIKeyQPEQFNILVABBIK-UHFFFAOYSA-N
XLogP5.50
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
2-[4-[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]oxyphenyl]phenyl]acetic acid
CID 71265581
ethyl 2-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]acetate
CID 118060316
2-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-imidazo[1,2-a]imidazol-6-yl]phenyl]phenyl]acetic acid
CID 89452339
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
(2S)-2,6-diaminohexanoic acid;2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 56592849
[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89448806
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
2-aminoethyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 70651118

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid (CID 71266188) is 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid is CC(OC(=O)Nc1csc(=O)n1-c1ccc(-c2ccc(CC(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid?
The InChIKey is QPEQFNILVABBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-17(19-5-3-2-4-6-19)33-25(31)27-23-16-34-26(32)28(23)22-13-11-21(12-14-22)20-9-7-18(8-10-20)15-24(29)30/h2-14,16-17H,15H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid has a molecular weight of 474.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-4-(1-phenylethoxycarbonylamino)-1,3-thiazol-3-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 71266188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).