(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

C18H11BrCl2N4O4S — CID 118706434

About (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid

(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (PubChem CID 118706434) has the molecular formula C18H11BrCl2N4O4S and a molecular weight of 530.19 g/mol. Its IUPAC name is (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.

Molecular Properties

• Compound Name: (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
• PubChem CID: 118706434
• Molecular Formula: C18H11BrCl2N4O4S
• Molecular Weight: 530.19 g/mol
• Exact Mass: 527.91
• IUPAC Name: (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid
• SMILES: O=C(O)/C(Cc1ccc(Br)cc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C18H11BrCl2N4O4S/c19-11-3-1-10(16(7-11)25(28)29)6-14(17(26)27)23-24-18-22-15(8-30-18)9-2-4-12(20)13(21)5-9/h1-5,7-8H,6H2,(H,22,24)(H,26,27)/b23-14-
• InChIKey: AOLBFWDOPPMSLX-UCQKPKSFSA-N
• XLogP: 5.88
• TPSA: 117.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.19
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?

The IUPAC name of (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid (CID 118706434) is (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid.

What is the SMILES notation for (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?

The canonical SMILES for (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is O=C(O)/C(Cc1ccc(Br)cc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.

What is the InChIKey of (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?

The InChIKey is AOLBFWDOPPMSLX-UCQKPKSFSA-N. The full InChI is InChI=1S/C18H11BrCl2N4O4S/c19-11-3-1-10(16(7-11)25(28)29)6-14(17(26)27)23-24-18-22-15(8-30-18)9-2-4-12(20)13(21)5-9/h1-5,7-8H,6H2,(H,22,24)(H,26,27)/b23-14-.

What are the key properties of (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid?

(2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid has a molecular weight of 530.19 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-bromo-2-nitrophenyl)-2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanoic acid is sourced from PubChem (CID 118706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).