2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

C22H21N3O5S — CID 66488227

IUPAC2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-15-8-6-13(7-9-15)18-11-17(14-4-3-5-16(10-14)30-2)24-25(18)22-23-21(28)19(31-22)12-20(26)27/h3-10,18-19H,11-12H2,1-2H3,(H,26,27)
InChIKeyMVUPBLMJSDGSMI-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.33
Rot. Bonds6

About 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid

2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (PubChem CID 66488227) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
PubChem CID66488227
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-15-8-6-13(7-9-15)18-11-17(14-4-3-5-16(10-14)30-2)24-25(18)22-23-21(28)19(31-22)12-20(26)27/h3-10,18-19H,11-12H2,1-2H3,(H,26,27)
InChIKeyMVUPBLMJSDGSMI-UHFFFAOYSA-N
XLogP3.33
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[5-(3-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488158
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
N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270852
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-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98270858
N-(4-chlorophenyl)-2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22548164
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
N-(3-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984700
2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98269974
2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270311
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
CID 98270312
2-[2-[5-(4-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488832

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid (CID 66488227) is 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is COc1ccc(C2CC(c3cccc(OC)c3)=NN2C2=NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
The InChIKey is MVUPBLMJSDGSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-15-8-6-13(7-9-15)18-11-17(14-4-3-5-16(10-14)30-2)24-25(18)22-23-21(28)19(31-22)12-20(26)27/h3-10,18-19H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid?
2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 66488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).