4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine

C23H20BrN3O2S2 — CID 2434003

About 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine

4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine (PubChem CID 2434003) has the molecular formula C23H20BrN3O2S2 and a molecular weight of 514.47 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
• PubChem CID: 2434003
• Molecular Formula: C23H20BrN3O2S2
• Molecular Weight: 514.47 g/mol
• Exact Mass: 513.02
• IUPAC Name: 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
• SMILES: C/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C23H20BrN3O2S2/c1-25-23-27(18(15-30-23)21-10-11-22(24)31-21)26-13-17-8-9-19(20(12-17)28-2)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3/b25-23-,26-13?
• InChIKey: MVGZELBXUBECJC-IKXXJKHDSA-N
• XLogP: 6.04
• TPSA: 48.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine?

The IUPAC name of 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine (CID 2434003) is 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(Br)s2)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine?

The InChIKey is MVGZELBXUBECJC-IKXXJKHDSA-N. The full InChI is InChI=1S/C23H20BrN3O2S2/c1-25-23-27(18(15-30-23)21-10-11-22(24)31-21)26-13-17-8-9-19(20(12-17)28-2)29-14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3/b25-23-,26-13?.

What are the key properties of 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine?

4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine has a molecular weight of 514.47 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 2434003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).