ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C21H20N4O4S2 — CID 168623740

About ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623740) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• PubChem CID: 168623740
• Molecular Formula: C21H20N4O4S2
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.09
• IUPAC Name: ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)n1
• InChI: InChI=1S/C21H20N4O4S2/c1-3-29-20(26)11-16-13-30-21(23-16)24-22-12-15-10-17(25(27)28)6-9-19(15)31-18-7-4-14(2)5-8-18/h4-10,12-13H,3,11H2,1-2H3,(H,23,24)
• InChIKey: DPKQSGCZCOEPCX-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623740) is ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc([N+](=O)[O-])ccc2Sc2ccc(C)cc2)n1.

What is the InChIKey of ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

The InChIKey is DPKQSGCZCOEPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-3-29-20(26)11-16-13-30-21(23-16)24-22-12-15-10-17(25(27)28)6-9-19(15)31-18-7-4-14(2)5-8-18/h4-10,12-13H,3,11H2,1-2H3,(H,23,24).

What are the key properties of ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 456.55 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).