2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole

C20H14F3N3OS — CID 17037747

IUPAC2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(-n3nc(/C=C\c4ccco4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C20H14F3N3OS/c1-13-4-6-14(7-5-13)17-12-28-19(24-17)26-18(20(21,22)23)11-15(25-26)8-9-16-3-2-10-27-16/h2-12H,1H3/b9-8-
InChIKeyAUYBLXKHVVBCFN-HJWRWDBZSA-N
MW401.41 g/mol
LogP6.09
Rot. Bonds4

About 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole

2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole (PubChem CID 17037747) has the molecular formula C20H14F3N3OS and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole
PubChem CID17037747
Molecular FormulaC20H14F3N3OS
Molecular Weight401.41 g/mol
Exact Mass401.08
IUPAC Name2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(-n3nc(/C=C\c4ccco4)cc3C(F)(F)F)n2)cc1
InChIInChI=1S/C20H14F3N3OS/c1-13-4-6-14(7-5-13)17-12-28-19(24-17)26-18(20(21,22)23)11-15(25-26)8-9-16-3-2-10-27-16/h2-12H,1H3/b9-8-
InChIKeyAUYBLXKHVVBCFN-HJWRWDBZSA-N
XLogP6.09
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole (CID 17037747) is 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2csc(-n3nc(/C=C\c4ccco4)cc3C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
The InChIKey is AUYBLXKHVVBCFN-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H14F3N3OS/c1-13-4-6-14(7-5-13)17-12-28-19(24-17)26-18(20(21,22)23)11-15(25-26)8-9-16-3-2-10-27-16/h2-12H,1H3/b9-8-.
What are the key properties of 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole?
2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole has a molecular weight of 401.41 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-(furan-2-yl)ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-4-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 17037747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).