2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole

C16H8N2O2S — CID 164723780

IUPAC2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole
SMILES[C-]#[N+]c1c(-c2csc(-c3ccco3)n2)oc2ccccc12
InChIInChI=1S/C16H8N2O2S/c1-17-14-10-5-2-3-6-12(10)20-15(14)11-9-21-16(18-11)13-7-4-8-19-13/h2-9H
InChIKeySMMJYIVIERFQAG-UHFFFAOYSA-N
MW292.32 g/mol
LogP5.37
Rot. Bonds2

About 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole

2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole (PubChem CID 164723780) has the molecular formula C16H8N2O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole
PubChem CID164723780
Molecular FormulaC16H8N2O2S
Molecular Weight292.32 g/mol
Exact Mass292.03
IUPAC Name2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole
SMILES[C-]#[N+]c1c(-c2csc(-c3ccco3)n2)oc2ccccc12
InChIInChI=1S/C16H8N2O2S/c1-17-14-10-5-2-3-6-12(10)20-15(14)11-9-21-16(18-11)13-7-4-8-19-13/h2-9H
InChIKeySMMJYIVIERFQAG-UHFFFAOYSA-N
XLogP5.37
TPSA43.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.32
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole?
The IUPAC name of 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole (CID 164723780) is 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole is [C-]#[N+]c1c(-c2csc(-c3ccco3)n2)oc2ccccc12.
What is the InChIKey of 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole?
The InChIKey is SMMJYIVIERFQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O2S/c1-17-14-10-5-2-3-6-12(10)20-15(14)11-9-21-16(18-11)13-7-4-8-19-13/h2-9H.
What are the key properties of 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole?
2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole has a molecular weight of 292.32 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4-(3-isocyano-1-benzofuran-2-yl)-1,3-thiazole is sourced from PubChem (CID 164723780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).