2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C23H17Cl2N3O2S — CID 70690381

IUPAC2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Cl)c(Cl)c4)CC3c3ccco3)n2)cc1
InChIInChI=1S/C23H17Cl2N3O2S/c1-29-16-7-4-14(5-8-16)20-13-31-23(26-20)28-21(22-3-2-10-30-22)12-19(27-28)15-6-9-17(24)18(25)11-15/h2-11,13,21H,12H2,1H3
InChIKeyOTUKHONHZNOYJH-UHFFFAOYSA-N
MW470.38 g/mol
LogP7.07
Rot. Bonds5

About 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 70690381) has the molecular formula C23H17Cl2N3O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID70690381
Molecular FormulaC23H17Cl2N3O2S
Molecular Weight470.38 g/mol
Exact Mass469.04
IUPAC Name2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Cl)c(Cl)c4)CC3c3ccco3)n2)cc1
InChIInChI=1S/C23H17Cl2N3O2S/c1-29-16-7-4-14(5-8-16)20-13-31-23(26-20)28-21(22-3-2-10-30-22)12-19(27-28)15-6-9-17(24)18(25)11-15/h2-11,13,21H,12H2,1H3
InChIKeyOTUKHONHZNOYJH-UHFFFAOYSA-N
XLogP7.07
TPSA50.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 70690381) is 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3N=C(c4ccc(Cl)c(Cl)c4)CC3c3ccco3)n2)cc1.
What is the InChIKey of 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is OTUKHONHZNOYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S/c1-29-16-7-4-14(5-8-16)20-13-31-23(26-20)28-21(22-3-2-10-30-22)12-19(27-28)15-6-9-17(24)18(25)11-15/h2-11,13,21H,12H2,1H3.
What are the key properties of 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 470.38 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dichlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 70690381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).