4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

C23H16ClN3OS — CID 23762806

IUPAC4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1cccc(Cn2c(-c3cc4ccccc4o3)cs/c2=N\c2cccnc2)c1
InChIInChI=1S/C23H16ClN3OS/c24-18-7-3-5-16(11-18)14-27-20(22-12-17-6-1-2-9-21(17)28-22)15-29-23(27)26-19-8-4-10-25-13-19/h1-13,15H,14H2/b26-23-
InChIKeyHWZRHXJUGBLTEO-RWEWTDSWSA-N
MW417.92 g/mol
LogP6.29
Rot. Bonds4

About 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 23762806) has the molecular formula C23H16ClN3OS and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID23762806
Molecular FormulaC23H16ClN3OS
Molecular Weight417.92 g/mol
Exact Mass417.07
IUPAC Name4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1cccc(Cn2c(-c3cc4ccccc4o3)cs/c2=N\c2cccnc2)c1
InChIInChI=1S/C23H16ClN3OS/c24-18-7-3-5-16(11-18)14-27-20(22-12-17-6-1-2-9-21(17)28-22)15-29-23(27)26-19-8-4-10-25-13-19/h1-13,15H,14H2/b26-23-
InChIKeyHWZRHXJUGBLTEO-RWEWTDSWSA-N
XLogP6.29
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 23762806) is 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is Clc1cccc(Cn2c(-c3cc4ccccc4o3)cs/c2=N\c2cccnc2)c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is HWZRHXJUGBLTEO-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H16ClN3OS/c24-18-7-3-5-16(11-18)14-27-20(22-12-17-6-1-2-9-21(17)28-22)15-29-23(27)26-19-8-4-10-25-13-19/h1-13,15H,14H2/b26-23-.
What are the key properties of 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 417.92 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-[(3-chlorophenyl)methyl]-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23762806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).