4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole

C17H12F2N2OS — CID 164988902

IUPAC4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCC(F)(F)c1ccc2cc(-c3csc(-c4ccc[nH]4)n3)oc2c1
InChIInChI=1S/C17H12F2N2OS/c1-17(18,19)11-5-4-10-7-15(22-14(10)8-11)13-9-23-16(21-13)12-3-2-6-20-12/h2-9,20H,1H3
InChIKeyODNOFFUVXWNDIY-UHFFFAOYSA-N
MW330.36 g/mol
LogP5.66
Rot. Bonds3

About 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole

4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole (PubChem CID 164988902) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole
PubChem CID164988902
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole
SMILESCC(F)(F)c1ccc2cc(-c3csc(-c4ccc[nH]4)n3)oc2c1
InChIInChI=1S/C17H12F2N2OS/c1-17(18,19)11-5-4-10-7-15(22-14(10)8-11)13-9-23-16(21-13)12-3-2-6-20-12/h2-9,20H,1H3
InChIKeyODNOFFUVXWNDIY-UHFFFAOYSA-N
XLogP5.66
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole with MolForge

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Related Compounds

2-[2-(Furan-2-yl)-6-[4-(1,3-thiazol-2-yl)phenyl]-4-pyridinyl]-1,3-thiazole
CID 145983842
2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-N-pyridin-4-ylacetamide
CID 166626633
2-(furan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 36655716
2-[2-[4-[4-(1-Benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
CID 18532953
4-(2-Benzofuryl)-2-(imidazol-4-ylmethyl)thiazole
CID 129877793
2-(Furan-2-yl)-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 146460720
2-[4-[6-(Trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]-1,3-oxazole
CID 146460736
2-Piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 146460753
Ethane;2-(1,2,3,6-tetrahydropyridin-4-yl)-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 153556333
2-(1,2,3,6-Tetrahydropyridin-4-yl)-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 153556334
2-(1H-pyrrol-3-yl)-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 153556354
4-[4-[6-(Trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]-1,3-oxazole
CID 153556471

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The IUPAC name of 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole (CID 164988902) is 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The canonical SMILES for 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole is CC(F)(F)c1ccc2cc(-c3csc(-c4ccc[nH]4)n3)oc2c1.
What is the InChIKey of 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole?
The InChIKey is ODNOFFUVXWNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c1-17(18,19)11-5-4-10-7-15(22-14(10)8-11)13-9-23-16(21-13)12-3-2-6-20-12/h2-9,20H,1H3.
What are the key properties of 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole?
4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole has a molecular weight of 330.36 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1,1-difluoroethyl)-1-benzofuran-2-yl]-2-(1H-pyrrol-2-yl)-1,3-thiazole is sourced from PubChem (CID 164988902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).