(2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one

C25H21N3O2S — CID 139057679

About (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 139057679) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 139057679
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
• SMILES: Cc1ccc(-c2csc(N3C(=O)c4ccccc4N[C@@H]3c3ccccc3O)n2)cc1C
• InChI: InChI=1S/C25H21N3O2S/c1-15-11-12-17(13-16(15)2)21-14-31-25(27-21)28-23(19-8-4-6-10-22(19)29)26-20-9-5-3-7-18(20)24(28)30/h3-14,23,26,29H,1-2H3/t23-/m0/s1
• InChIKey: SVPCXYLCHVPSSL-QHCPKHFHSA-N
• XLogP: 5.90
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one (CID 139057679) is (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(-c2csc(N3C(=O)c4ccccc4N[C@@H]3c3ccccc3O)n2)cc1C.

What is the InChIKey of (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is SVPCXYLCHVPSSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-15-11-12-17(13-16(15)2)21-14-31-25(27-21)28-23(19-8-4-6-10-22(19)29)26-20-9-5-3-7-18(20)24(28)30/h3-14,23,26,29H,1-2H3/t23-/m0/s1.

What are the key properties of (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one?

(2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 427.53 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-hydroxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 139057679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).