ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C19H20N6O5S — CID 168623577

About ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623577) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623577
• Molecular Formula: C19H20N6O5S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.12
• IUPAC Name: ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)n1
• InChI: InChI=1S/C19H20N6O5S/c1-3-30-18(26)7-15-12-31-19(22-15)23-20-8-13-4-5-17(29-2)14(6-13)10-24-11-16(9-21-24)25(27)28/h4-6,8-9,11-12H,3,7,10H2,1-2H3,(H,22,23)
• InChIKey: URRMMYLVGRYYIB-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 133.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623577) is ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is URRMMYLVGRYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S/c1-3-30-18(26)7-15-12-31-19(22-15)23-20-8-13-4-5-17(29-2)14(6-13)10-24-11-16(9-21-24)25(27)28/h4-6,8-9,11-12H,3,7,10H2,1-2H3,(H,22,23).

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

ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 444.47 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).