2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C16H19NO4S2 — CID 54019027

IUPAC2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCCCOc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1
InChIInChI=1S/C16H19NO4S2/c1-2-3-8-21-12-6-4-11(5-7-12)9-13-15(20)17(10-14(18)19)16(22)23-13/h4-7,20H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyKXPXRYLMTUSXAE-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.84
Rot. Bonds8

About 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 54019027) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID54019027
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCCCOc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1
InChIInChI=1S/C16H19NO4S2/c1-2-3-8-21-12-6-4-11(5-7-12)9-13-15(20)17(10-14(18)19)16(22)23-13/h4-7,20H,2-3,8-10H2,1H3,(H,18,19)
InChIKeyKXPXRYLMTUSXAE-UHFFFAOYSA-N
XLogP3.84
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
2-[5-ethyl-2-oxo-4-(4-propoxyphenyl)-1,3-thiazol-3-yl]acetic acid
CID 92936565
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201
(3S)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466202
3-dodecanoyl-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-1,3-thiazol-2-one
CID 123141787
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
5-[(4-pentoxyphenyl)methyl]thiophene-2-carbonyl chloride
CID 86235376
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136
acetic acid;butoxybenzene
CID 162338086
2-[2-oxo-5-[(4-pentoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139686077
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 54019027) is 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCCCOc1ccc(Cc2sc(=S)n(CC(=O)O)c2O)cc1.
What is the InChIKey of 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is KXPXRYLMTUSXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-2-3-8-21-12-6-4-11(5-7-12)9-13-15(20)17(10-14(18)19)16(22)23-13/h4-7,20H,2-3,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 353.47 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 54019027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).