ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C22H21ClN4O6S — CID 168623553

About ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623553) has the molecular formula C22H21ClN4O6S and a molecular weight of 504.95 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623553
• Molecular Formula: C22H21ClN4O6S
• Molecular Weight: 504.95 g/mol
• Exact Mass: 504.09
• IUPAC Name: ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)n1
• InChI: InChI=1S/C22H21ClN4O6S/c1-3-32-21(28)9-16-13-34-22(25-16)26-24-11-14-4-6-19(31-2)15(8-14)12-33-20-7-5-17(27(29)30)10-18(20)23/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,25,26)
• InChIKey: BHFGLHQRKIOEAE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.95
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
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 ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623553) is ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is BHFGLHQRKIOEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6S/c1-3-32-21(28)9-16-13-34-22(25-16)26-24-11-14-4-6-19(31-2)15(8-14)12-33-20-7-5-17(27(29)30)10-18(20)23/h4-8,10-11,13H,3,9,12H2,1-2H3,(H,25,26).

What are the key properties of ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 504.95 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).