(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine

C26H21N3O5S — CID 20998891

About (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine

(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine (PubChem CID 20998891) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine.

Molecular Properties

• Compound Name: (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine
• PubChem CID: 20998891
• Molecular Formula: C26H21N3O5S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.12
• IUPAC Name: (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine
• SMILES: COc1ccc(-c2c/c(=N\c3nc4ccc([N+](=O)[O-])cc4s3)c3c(C)cc(C)cc3o2)cc1OC
• InChI: InChI=1S/C26H21N3O5S/c1-14-9-15(2)25-19(28-26-27-18-7-6-17(29(30)31)12-24(18)35-26)13-21(34-23(25)10-14)16-5-8-20(32-3)22(11-16)33-4/h5-13H,1-4H3/b28-19+
• InChIKey: GRIBYBQOWKRFGW-TURZUDJPSA-N
• XLogP: 6.48
• TPSA: 99.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine?

The IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine (CID 20998891) is (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine.

What is the SMILES notation for (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine?

The canonical SMILES for (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine is COc1ccc(-c2c/c(=N\c3nc4ccc([N+](=O)[O-])cc4s3)c3c(C)cc(C)cc3o2)cc1OC.

What is the InChIKey of (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine?

The InChIKey is GRIBYBQOWKRFGW-TURZUDJPSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-14-9-15(2)25-19(28-26-27-18-7-6-17(29(30)31)12-24(18)35-26)13-21(34-23(25)10-14)16-5-8-20(32-3)22(11-16)33-4/h5-13H,1-4H3/b28-19+.

What are the key properties of (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine?

(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine has a molecular weight of 487.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine is sourced from PubChem (CID 20998891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).