2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole

C25H21N3OS — CID 98042191

IUPAC2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole
SMILESCOc1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H21N3OS/c1-29-19-13-11-17(12-14-19)15-20(24-27-21-9-5-6-10-22(21)28-24)25-26-16-23(30-25)18-7-3-2-4-8-18/h2-14,16,20H,15H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyOZQWPSFMAJWTAU-FQEVSTJZSA-N
MW411.53 g/mol
LogP6.07
Rot. Bonds6

About 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole

2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole (PubChem CID 98042191) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole
PubChem CID98042191
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole
SMILESCOc1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2ncc(-c3ccccc3)s2)cc1
InChIInChI=1S/C25H21N3OS/c1-29-19-13-11-17(12-14-19)15-20(24-27-21-9-5-6-10-22(21)28-24)25-26-16-23(30-25)18-7-3-2-4-8-18/h2-14,16,20H,15H2,1H3,(H,27,28)/t20-/m0/s1
InChIKeyOZQWPSFMAJWTAU-FQEVSTJZSA-N
XLogP6.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole?
The IUPAC name of 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole (CID 98042191) is 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole is COc1ccc(C[C@@H](c2nc3ccccc3[nH]2)c2ncc(-c3ccccc3)s2)cc1.
What is the InChIKey of 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole?
The InChIKey is OZQWPSFMAJWTAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N3OS/c1-29-19-13-11-17(12-14-19)15-20(24-27-21-9-5-6-10-22(21)28-24)25-26-16-23(30-25)18-7-3-2-4-8-18/h2-14,16,20H,15H2,1H3,(H,27,28)/t20-/m0/s1.
What are the key properties of 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole?
2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole has a molecular weight of 411.53 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-5-phenyl-1,3-thiazole is sourced from PubChem (CID 98042191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).