2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C27H26BrN5O3S — CID 136886939

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 136886939) has the molecular formula C27H26BrN5O3S and a molecular weight of 580.51 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• PubChem CID: 136886939
• Molecular Formula: C27H26BrN5O3S
• Molecular Weight: 580.51 g/mol
• Exact Mass: 579.09
• IUPAC Name: 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
• SMILES: CCN(CC)c1ccc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(O)c1
• InChI: InChI=1S/C27H26BrN5O3S/c1-3-32(4-2)21-12-9-18(24(34)15-21)16-29-31-25(35)17-37-27-30-23-8-6-5-7-22(23)26(36)33(27)20-13-10-19(28)11-14-20/h5-16,34H,3-4,17H2,1-2H3,(H,31,35)/b29-16-
• InChIKey: HWDRRDVQPGFTFH-MWLSYYOVSA-N
• XLogP: 4.94
• TPSA: 99.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 136886939) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCN(CC)c1ccc(/C=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c(O)c1.

What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

The InChIKey is HWDRRDVQPGFTFH-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H26BrN5O3S/c1-3-32(4-2)21-12-9-18(24(34)15-21)16-29-31-25(35)17-37-27-30-23-8-6-5-7-22(23)26(36)33(27)20-13-10-19(28)11-14-20/h5-16,34H,3-4,17H2,1-2H3,(H,31,35)/b29-16-.

What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 580.51 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 136886939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).