[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C24H24N4O6S — CID 24653575

About [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24653575) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
• PubChem CID: 24653575
• Molecular Formula: C24H24N4O6S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.14
• IUPAC Name: [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
• SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
• InChI: InChI=1S/C24H24N4O6S/c1-17-2-4-18(5-3-17)15-27-10-13-35-24(27)25-22(29)16-34-23(30)20-14-19(28(31)32)6-7-21(20)26-8-11-33-12-9-26/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3/b25-24-
• InChIKey: ZFOGJKJMXSIOHC-IZHYLOQSSA-N
• XLogP: 2.94
• TPSA: 116.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The IUPAC name of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24653575) is [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

What is the SMILES notation for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The canonical SMILES for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is Cc1ccc(Cn2ccs/c2=N\C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.

What is the InChIKey of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

The InChIKey is ZFOGJKJMXSIOHC-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-17-2-4-18(5-3-17)15-27-10-13-35-24(27)25-22(29)16-34-23(30)20-14-19(28(31)32)6-7-21(20)26-8-11-33-12-9-26/h2-7,10,13-14H,8-9,11-12,15-16H2,1H3/b25-24-.

What are the key properties of [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?

[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 496.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24653575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).