2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid

C₂₁H₁₈ClN₃O₄S — CID 168623825

About 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid

2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid (PubChem CID 168623825) has the molecular formula C₂₁H₁₈ClN₃O₄S and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
• PubChem CID: 168623825
• Molecular Formula: C₂₁H₁₈ClN₃O₄S
• Molecular Weight: 443.91 g/mol
• Exact Mass: 443.07
• IUPAC Name: 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid
• SMILES: CCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(Cl)c2)n1
• InChI: InChI=1S/C21H18ClN3O4S/c1-2-29-19(26)10-15-12-30-21(24-15)25-23-11-14-5-3-4-6-16(14)13-7-8-17(20(27)28)18(22)9-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)(H,27,28)
• InChIKey: FKQVTDLFLFQHRZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.91
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?

The IUPAC name of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid (CID 168623825) is 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid is CCOC(=O)Cc1csc(NN=Cc2ccccc2-c2ccc(C(=O)O)c(Cl)c2)n1.

What is the InChIKey of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?

The InChIKey is FKQVTDLFLFQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-2-29-19(26)10-15-12-30-21(24-15)25-23-11-14-5-3-4-6-16(14)13-7-8-17(20(27)28)18(22)9-13/h3-9,11-12H,2,10H2,1H3,(H,24,25)(H,27,28).

What are the key properties of 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid?

2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid has a molecular weight of 443.91 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl]benzoic acid is sourced from PubChem (CID 168623825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168623825 — identifiers, structure, computed properties (public domain)

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