2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

C26H28N4O6S — CID 45152719

IUPAC2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
SMILESCCOc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C26H28N4O6S/c1-4-36-19-11-5-16(6-12-19)20-13-21(17-7-9-18(35-3)10-8-17)30(29-20)26-28-24(32)22(37-26)14-23(31)27-15(2)25(33)34/h5-12,15,21-22H,4,13-14H2,1-3H3,(H,27,31)(H,33,34)
InChIKeyPZFSBMMIQDVLPQ-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.22
Rot. Bonds9

About 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid

2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 45152719) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
PubChem CID45152719
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC Name2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
SMILESCCOc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C26H28N4O6S/c1-4-36-19-11-5-16(6-12-19)20-13-21(17-7-9-18(35-3)10-8-17)30(29-20)26-28-24(32)22(37-26)14-23(31)27-15(2)25(33)34/h5-12,15,21-22H,4,13-14H2,1-3H3,(H,27,31)(H,33,34)
InChIKeyPZFSBMMIQDVLPQ-UHFFFAOYSA-N
XLogP3.22
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 100810784
(2S)-2-[[2-[(5R)-2-[(3S)-3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 35472635
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270721
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270723
2-[[2-[2-[3-(4-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid
CID 119055415
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543
2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98189652
2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 28984624
2-[2-[3-(4-ethylphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 119055410
2-[(5S)-2-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 124848692
2-[[2-[(5R)-2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]acetic acid
CID 35414658
2-[(5S)-2-[(3R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-ethoxyphenyl)acetamide
CID 98189734

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid (CID 45152719) is 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is CCOc1ccc(C2=NN(C3=NC(=O)C(CC(=O)NC(C)C(=O)O)S3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
The InChIKey is PZFSBMMIQDVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-4-36-19-11-5-16(6-12-19)20-13-21(17-7-9-18(35-3)10-8-17)30(29-20)26-28-24(32)22(37-26)14-23(31)27-15(2)25(33)34/h5-12,15,21-22H,4,13-14H2,1-3H3,(H,27,31)(H,33,34).
What are the key properties of 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid?
2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 45152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).