N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C24H21N5O5S — CID 23963369

About N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23963369) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23963369
• Molecular Formula: C24H21N5O5S
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.13
• IUPAC Name: N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1cc(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2N=Cc2ccccn2)cc(OC)c1OC
• InChI: InChI=1S/C24H21N5O5S/c1-32-21-12-16(13-22(33-2)23(21)34-3)20-15-35-24(27-18-9-4-5-10-19(18)29(30)31)28(20)26-14-17-8-6-7-11-25-17/h4-15H,1-3H3/b26-14?,27-24-
• InChIKey: NIHSQWANQOYIIQ-UBBZGUQLSA-N
• XLogP: 4.66
• TPSA: 113.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23963369) is N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccccc3[N+](=O)[O-])n2N=Cc2ccccn2)cc(OC)c1OC.

What is the InChIKey of N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is NIHSQWANQOYIIQ-UBBZGUQLSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-32-21-12-16(13-22(33-2)23(21)34-3)20-15-35-24(27-18-9-4-5-10-19(18)29(30)31)28(20)26-14-17-8-6-7-11-25-17/h4-15H,1-3H3/b26-14?,27-24-.

What are the key properties of N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?

N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 491.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-nitrophenyl)-3-(pyridin-2-ylmethylideneamino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23963369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).