2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid

C17H21NO3S2 — CID 139843663

IUPAC2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid
SMILESO=C(O)C(S)CCCCCc1ccc(OCc2nccs2)cc1
InChIInChI=1S/C17H21NO3S2/c19-17(20)15(22)5-3-1-2-4-13-6-8-14(9-7-13)21-12-16-18-10-11-23-16/h6-11,15,22H,1-5,12H2,(H,19,20)
InChIKeyYKPKGDNJZVBWCZ-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.21
Rot. Bonds10

About 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid

2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid (PubChem CID 139843663) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid.

Molecular Properties

Compound Name2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid
PubChem CID139843663
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid
SMILESO=C(O)C(S)CCCCCc1ccc(OCc2nccs2)cc1
InChIInChI=1S/C17H21NO3S2/c19-17(20)15(22)5-3-1-2-4-13-6-8-14(9-7-13)21-12-16-18-10-11-23-16/h6-11,15,22H,1-5,12H2,(H,19,20)
InChIKeyYKPKGDNJZVBWCZ-UHFFFAOYSA-N
XLogP4.21
TPSA59.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid?
The IUPAC name of 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid (CID 139843663) is 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid.
What is the SMILES notation for 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid?
The canonical SMILES for 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid is O=C(O)C(S)CCCCCc1ccc(OCc2nccs2)cc1.
What is the InChIKey of 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid?
The InChIKey is YKPKGDNJZVBWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c19-17(20)15(22)5-3-1-2-4-13-6-8-14(9-7-13)21-12-16-18-10-11-23-16/h6-11,15,22H,1-5,12H2,(H,19,20).
What are the key properties of 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid?
2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-7-[4-(1,3-thiazol-2-ylmethoxy)phenyl]heptanoic acid is sourced from PubChem (CID 139843663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).