2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide

C26H20N6O6S — CID 135965765

About 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide

2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide (PubChem CID 135965765) has the molecular formula C26H20N6O6S and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide
• PubChem CID: 135965765
• Molecular Formula: C26H20N6O6S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.12
• IUPAC Name: 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide
• SMILES: Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(/C=C/c1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O
• InChI: InChI=1S/C26H20N6O6S/c1-16-24(39-26(27-16)28-18-9-13-20(14-10-18)32(37)38)22(15-8-17-6-11-19(12-7-17)31(35)36)29-30-25(34)21-4-2-3-5-23(21)33/h2-15,33H,1H3,(H,27,28)(H,30,34)/b15-8+,29-22-
• InChIKey: GSPXWWXIQGNJID-YAHFBHQASA-N
• XLogP: 5.56
• TPSA: 172.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
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 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide?

The IUPAC name of 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide (CID 135965765) is 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide.

What is the SMILES notation for 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide?

The canonical SMILES for 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide is Cc1nc(Nc2ccc([N+](=O)[O-])cc2)sc1C(/C=C/c1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O.

What is the InChIKey of 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide?

The InChIKey is GSPXWWXIQGNJID-YAHFBHQASA-N. The full InChI is InChI=1S/C26H20N6O6S/c1-16-24(39-26(27-16)28-18-9-13-20(14-10-18)32(37)38)22(15-8-17-6-11-19(12-7-17)31(35)36)29-30-25(34)21-4-2-3-5-23(21)33/h2-15,33H,1H3,(H,27,28)(H,30,34)/b15-8+,29-22-.

What are the key properties of 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide?

2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide has a molecular weight of 544.55 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(Z)-[(E)-1-[4-methyl-2-(4-nitroanilino)-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]benzamide is sourced from PubChem (CID 135965765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).