N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C28H24N4O4S2 — CID 23933838

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23933838) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 23933838
• Molecular Formula: C28H24N4O4S2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3C)n2)cc1OC
• InChI: InChI=1S/C28H24N4O4S2/c1-17-8-4-7-11-22(17)32-26(34)19-9-5-6-10-20(19)30-28(32)38-16-25(33)31-27-29-21(15-37-27)18-12-13-23(35-2)24(14-18)36-3/h4-15H,16H2,1-3H3,(H,29,31,33)
• InChIKey: BGKUVMBZOFMRTM-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23933838) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3C)n2)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is BGKUVMBZOFMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-17-8-4-7-11-22(17)32-26(34)19-9-5-6-10-20(19)30-28(32)38-16-25(33)31-27-29-21(15-37-27)18-12-13-23(35-2)24(14-18)36-3/h4-15H,16H2,1-3H3,(H,29,31,33).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 544.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23933838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).