5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine

C25H20Cl2N2OS — CID 72706550

IUPAC5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
SMILESClc1cccc(Cl)c1Cc1sc(NCc2ccc3c(c2)CCO3)nc1-c1ccccc1
InChIInChI=1S/C25H20Cl2N2OS/c26-20-7-4-8-21(27)19(20)14-23-24(17-5-2-1-3-6-17)29-25(31-23)28-15-16-9-10-22-18(13-16)11-12-30-22/h1-10,13H,11-12,14-15H2,(H,28,29)
InChIKeyMRLVZYAKBQAOFB-UHFFFAOYSA-N
MW467.42 g/mol
LogP7.25
Rot. Bonds6

About 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine

5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine (PubChem CID 72706550) has the molecular formula C25H20Cl2N2OS and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
PubChem CID72706550
Molecular FormulaC25H20Cl2N2OS
Molecular Weight467.42 g/mol
Exact Mass466.07
IUPAC Name5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine
SMILESClc1cccc(Cl)c1Cc1sc(NCc2ccc3c(c2)CCO3)nc1-c1ccccc1
InChIInChI=1S/C25H20Cl2N2OS/c26-20-7-4-8-21(27)19(20)14-23-24(17-5-2-1-3-6-17)29-25(31-23)28-15-16-9-10-22-18(13-16)11-12-30-22/h1-10,13H,11-12,14-15H2,(H,28,29)
InChIKeyMRLVZYAKBQAOFB-UHFFFAOYSA-N
XLogP7.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine (CID 72706550) is 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine is Clc1cccc(Cl)c1Cc1sc(NCc2ccc3c(c2)CCO3)nc1-c1ccccc1.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is MRLVZYAKBQAOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2OS/c26-20-7-4-8-21(27)19(20)14-23-24(17-5-2-1-3-6-17)29-25(31-23)28-15-16-9-10-22-18(13-16)11-12-30-22/h1-10,13H,11-12,14-15H2,(H,28,29).
What are the key properties of 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine?
5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 467.42 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 72706550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).