4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

C24H20FN3OS2 — CID 140936364

IUPAC4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(-c3cc4ccccc4o3)c(SC(C)C)s2)cc1-c1cccc(F)c1
InChIInChI=1S/C24H20FN3OS2/c1-14(2)30-23-22(21-12-17-7-4-5-10-20(17)29-21)26-24(31-23)28-13-19(15(3)27-28)16-8-6-9-18(25)11-16/h4-14H,1-3H3
InChIKeyRRWQBHDNDCTJMU-UHFFFAOYSA-N
MW449.58 g/mol
LogP7.36
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 140936364) has the molecular formula C24H20FN3OS2 and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID140936364
Molecular FormulaC24H20FN3OS2
Molecular Weight449.58 g/mol
Exact Mass449.10
IUPAC Name4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1nn(-c2nc(-c3cc4ccccc4o3)c(SC(C)C)s2)cc1-c1cccc(F)c1
InChIInChI=1S/C24H20FN3OS2/c1-14(2)30-23-22(21-12-17-7-4-5-10-20(17)29-21)26-24(31-23)28-13-19(15(3)27-28)16-8-6-9-18(25)11-16/h4-14H,1-3H3
InChIKeyRRWQBHDNDCTJMU-UHFFFAOYSA-N
XLogP7.36
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (CID 140936364) is 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1nn(-c2nc(-c3cc4ccccc4o3)c(SC(C)C)s2)cc1-c1cccc(F)c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is RRWQBHDNDCTJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS2/c1-14(2)30-23-22(21-12-17-7-4-5-10-20(17)29-21)26-24(31-23)28-13-19(15(3)27-28)16-8-6-9-18(25)11-16/h4-14H,1-3H3.
What are the key properties of 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 449.58 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[4-(3-fluorophenyl)-3-methylpyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 140936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).