SSPMOLOIDUBZFG-UHFFFAOYSA-N

C₁₇H₂₁NO₄S — CID 15952013

About SSPMOLOIDUBZFG-UHFFFAOYSA-N

SSPMOLOIDUBZFG-UHFFFAOYSA-N (PubChem CID 15952013) has the molecular formula C₁₇H₂₁NO₄S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: SSPMOLOIDUBZFG-UHFFFAOYSA-N
• PubChem CID: 15952013
• Molecular Formula: C₁₇H₂₁NO₄S
• Molecular Weight: 335.43 g/mol
• Exact Mass: 335.12
• IUPAC Name: 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid
• SMILES: CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
• InChI: InChI=1S/C17H21NO4S/c1-3-4-9-21-10-11-22-15-12(2)23-16(18-15)13-5-7-14(8-6-13)17(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: SSPMOLOIDUBZFG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of SSPMOLOIDUBZFG-UHFFFAOYSA-N?

The IUPAC name of SSPMOLOIDUBZFG-UHFFFAOYSA-N (CID 15952013) is 4-[4-(2-butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]benzoic acid.

What is the SMILES notation for SSPMOLOIDUBZFG-UHFFFAOYSA-N?

The canonical SMILES for SSPMOLOIDUBZFG-UHFFFAOYSA-N is CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C.

What is the InChIKey of SSPMOLOIDUBZFG-UHFFFAOYSA-N?

The InChIKey is SSPMOLOIDUBZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-3-4-9-21-10-11-22-15-12(2)23-16(18-15)13-5-7-14(8-6-13)17(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20).

What are the key properties of SSPMOLOIDUBZFG-UHFFFAOYSA-N?

SSPMOLOIDUBZFG-UHFFFAOYSA-N has a molecular weight of 335.43 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for SSPMOLOIDUBZFG-UHFFFAOYSA-N is sourced from PubChem (CID 15952013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15952013 — identifiers, structure, computed properties (public domain)

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