N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H27BrN6O3S — CID 6023810

About N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6023810) has the molecular formula C27H27BrN6O3S and a molecular weight of 595.52 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 6023810
• Molecular Formula: C27H27BrN6O3S
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.10
• IUPAC Name: N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)N/N=C\c1cc(Br)c(OC)cc1OC
• InChI: InChI=1S/C27H27BrN6O3S/c1-4-12-34-25(16-29-22-11-7-9-18-8-5-6-10-20(18)22)31-33-27(34)38-17-26(35)32-30-15-19-13-21(28)24(37-3)14-23(19)36-2/h4-11,13-15,29H,1,12,16-17H2,2-3H3,(H,32,35)/b30-15-
• InChIKey: DDYOTNIEZUGYHC-MNDYBZJGSA-N
• XLogP: 5.25
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6023810) is N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)N/N=C\c1cc(Br)c(OC)cc1OC.

What is the InChIKey of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DDYOTNIEZUGYHC-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H27BrN6O3S/c1-4-12-34-25(16-29-22-11-7-9-18-8-5-6-10-20(18)22)31-33-27(34)38-17-26(35)32-30-15-19-13-21(28)24(37-3)14-23(19)36-2/h4-11,13-15,29H,1,12,16-17H2,2-3H3,(H,32,35)/b30-15-.

What are the key properties of N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 595.52 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).