N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide

C33H33Br2N7O6S2 — CID 137125573

About N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide (PubChem CID 137125573) has the molecular formula C33H33Br2N7O6S2 and a molecular weight of 847.61 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide
• PubChem CID: 137125573
• Molecular Formula: C33H33Br2N7O6S2
• Molecular Weight: 847.61 g/mol
• Exact Mass: 845.03
• IUPAC Name: N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide
• SMILES: O=C(N/N=C\c1cc(Br)c(O)c(Br)c1O)C(Cc1ccc2ccccc2c1)C(=O)NNC(=S)Nc1ccc(NC(=S)NCCOCCO)cc1
• InChI: InChI=1S/C33H33Br2N7O6S2/c34-26-17-22(28(44)27(35)29(26)45)18-37-40-30(46)25(16-19-5-6-20-3-1-2-4-21(20)15-19)31(47)41-42-33(50)39-24-9-7-23(8-10-24)38-32(49)36-11-13-48-14-12-43/h1-10,15,17-18,25,43-45H,11-14,16H2,(H,40,46)(H,41,47)(H2,36,38,49)(H2,39,42,50)/b37-18-
• InChIKey: QSSCXUBLDKLSRC-AEVGBRMKSA-N
• XLogP: 4.40
• TPSA: 188.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.61
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide (CID 137125573) is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide.

What is the SMILES notation for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The canonical SMILES for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide is O=C(N/N=C\c1cc(Br)c(O)c(Br)c1O)C(Cc1ccc2ccccc2c1)C(=O)NNC(=S)Nc1ccc(NC(=S)NCCOCCO)cc1.

What is the InChIKey of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide?

The InChIKey is QSSCXUBLDKLSRC-AEVGBRMKSA-N. The full InChI is InChI=1S/C33H33Br2N7O6S2/c34-26-17-22(28(44)27(35)29(26)45)18-37-40-30(46)25(16-19-5-6-20-3-1-2-4-21(20)15-19)31(47)41-42-33(50)39-24-9-7-23(8-10-24)38-32(49)36-11-13-48-14-12-43/h1-10,15,17-18,25,43-45H,11-14,16H2,(H,40,46)(H,41,47)(H2,36,38,49)(H2,39,42,50)/b37-18-.

What are the key properties of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide?

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide has a molecular weight of 847.61 g/mol, XLogP of 4.40, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3-[2-[[4-[2-(2-hydroxyethoxy)ethylcarbamothioylamino]phenyl]carbamothioyl]hydrazinyl]-2-(naphthalen-2-ylmethyl)-3-oxopropanamide is sourced from PubChem (CID 137125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).