2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole

C33H23N5OS2 — CID 141069158

IUPAC2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole
SMILESc1ccc(SC2=C(c3ccn[nH]3)C(c3nc4ccccc4[nH]3)C(c3nccs3)(c3cccc4ccccc34)O2)cc1
InChIInChI=1S/C33H23N5OS2/c1-2-11-22(12-3-1)41-31-28(27-17-18-35-38-27)29(30-36-25-15-6-7-16-26(25)37-30)33(39-31,32-34-19-20-40-32)24-14-8-10-21-9-4-5-13-23(21)24/h1-20,29H,(H,35,38)(H,36,37)
InChIKeyLCEUUCATWDETLA-UHFFFAOYSA-N
MW569.72 g/mol
LogP8.11
Rot. Bonds6

About 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole

2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole (PubChem CID 141069158) has the molecular formula C33H23N5OS2 and a molecular weight of 569.72 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole
PubChem CID141069158
Molecular FormulaC33H23N5OS2
Molecular Weight569.72 g/mol
Exact Mass569.13
IUPAC Name2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole
SMILESc1ccc(SC2=C(c3ccn[nH]3)C(c3nc4ccccc4[nH]3)C(c3nccs3)(c3cccc4ccccc34)O2)cc1
InChIInChI=1S/C33H23N5OS2/c1-2-11-22(12-3-1)41-31-28(27-17-18-35-38-27)29(30-36-25-15-6-7-16-26(25)37-30)33(39-31,32-34-19-20-40-32)24-14-8-10-21-9-4-5-13-23(21)24/h1-20,29H,(H,35,38)(H,36,37)
InChIKeyLCEUUCATWDETLA-UHFFFAOYSA-N
XLogP8.11
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole with MolForge

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Related Compounds

2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole
CID 141152585

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole (CID 141069158) is 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole is c1ccc(SC2=C(c3ccn[nH]3)C(c3nc4ccccc4[nH]3)C(c3nccs3)(c3cccc4ccccc34)O2)cc1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole?
The InChIKey is LCEUUCATWDETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5OS2/c1-2-11-22(12-3-1)41-31-28(27-17-18-35-38-27)29(30-36-25-15-6-7-16-26(25)37-30)33(39-31,32-34-19-20-40-32)24-14-8-10-21-9-4-5-13-23(21)24/h1-20,29H,(H,35,38)(H,36,37).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole?
2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole has a molecular weight of 569.72 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)-2-naphthalen-1-yl-5-phenylsulfanyl-4-(1H-pyrazol-5-yl)-3H-furan-2-yl]-1,3-thiazole is sourced from PubChem (CID 141069158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).