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

C25H21N3O4S — CID 4884442

IUPAC2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H21N3O4S/c1-31-18-11-9-16(10-12-18)19-14-20(21-8-5-13-32-21)28(27-19)25-26-24(17-6-3-2-4-7-17)22(33-25)15-23(29)30/h2-13,20H,14-15H2,1H3,(H,29,30)
InChIKeyCFGHRAUIXLZNBY-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.39
Rot. Bonds7

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

2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 4884442) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID4884442
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1
InChIInChI=1S/C25H21N3O4S/c1-31-18-11-9-16(10-12-18)19-14-20(21-8-5-13-32-21)28(27-19)25-26-24(17-6-3-2-4-7-17)22(33-25)15-23(29)30/h2-13,20H,14-15H2,1H3,(H,29,30)
InChIKeyCFGHRAUIXLZNBY-UHFFFAOYSA-N
XLogP5.39
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-(Benzyl(furan-2-ylmethyl)amino)-4-(furan-2-yl)thiazol-5-yl)(phenyl)methanone
CID 25211166
(4-(Furan-2-yl)-2-(3-phenylpropylamino)thiazol-5-yl)(phenyl)methanone
CID 44581429
(4-(Furan-2-yl)-2-((furan-2-ylmethyl)(methyl)amino)thiazol-5-yl)(phenyl)methanone
CID 44581432
5-benzyl-4-(2-furyl)-N-[(4-methoxyphenyl)methyl]thiazol-2-amine
CID 72706127
5-benzyl-N-(2-furylmethyl)-4-(4-methoxyphenyl)thiazol-2-amine
CID 72706882
N-[4-[2-[5-(2-furyl)-3-(4-methoxyphenyl)-2-pyrazolin-1-yl]thiazol-4-yl]benzyl]acetamide
CID 16320697
2-[2-(Furan-2-ylmethylamino)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 2573081
(2-(Dimethylamino)-4-(furan-2-yl)thiazol-5-yl)(phenyl)methanone
CID 44581430
(2-(Benzyl(methyl)amino)-4-(furan-2-yl)thiazol-5-yl)(phenyl)methanone
CID 44581431
2-[5-(4-Bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70696634
2-[3-(Furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
CID 70686238
2-[5-(4-Bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 70681975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 4884442) is 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is COc1ccc(C2=NN(c3nc(-c4ccccc4)c(CC(=O)O)s3)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CFGHRAUIXLZNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-31-18-11-9-16(10-12-18)19-14-20(21-8-5-13-32-21)28(27-19)25-26-24(17-6-3-2-4-7-17)22(33-25)15-23(29)30/h2-13,20H,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 459.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 4884442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).