2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole

C29H16F6N2O2S2 — CID 15857720

IUPAC2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole
SMILESCc1sc(-c2nc3ccccc3o2)cc1C1=C(c2cc(-c3nc4ccccc4o3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H16F6N2O2S2/c1-13-15(11-21(40-13)25-36-17-7-3-5-9-19(17)38-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(41-14(16)2)26-37-18-8-4-6-10-20(18)39-26/h3-12H,1-2H3
InChIKeyIUVVQAIRKWRKIP-UHFFFAOYSA-N
MW602.58 g/mol
LogP9.87
Rot. Bonds4

About 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole

2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole (PubChem CID 15857720) has the molecular formula C29H16F6N2O2S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole
PubChem CID15857720
Molecular FormulaC29H16F6N2O2S2
Molecular Weight602.58 g/mol
Exact Mass602.06
IUPAC Name2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole
SMILESCc1sc(-c2nc3ccccc3o2)cc1C1=C(c2cc(-c3nc4ccccc4o3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H16F6N2O2S2/c1-13-15(11-21(40-13)25-36-17-7-3-5-9-19(17)38-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(41-14(16)2)26-37-18-8-4-6-10-20(18)39-26/h3-12H,1-2H3
InChIKeyIUVVQAIRKWRKIP-UHFFFAOYSA-N
XLogP9.87
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole (CID 15857720) is 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole is Cc1sc(-c2nc3ccccc3o2)cc1C1=C(c2cc(-c3nc4ccccc4o3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole?
The InChIKey is IUVVQAIRKWRKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2S2/c1-13-15(11-21(40-13)25-36-17-7-3-5-9-19(17)38-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(41-14(16)2)26-37-18-8-4-6-10-20(18)39-26/h3-12H,1-2H3.
What are the key properties of 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole?
2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole has a molecular weight of 602.58 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(1,3-benzoxazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 15857720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).