4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

C17H19NO5S2 — CID 90932839

IUPAC4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCOc1ccccc1OCC=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C17H19NO5S2/c1-22-12-6-2-3-7-13(12)23-11-5-8-14-16(21)18(17(24)25-14)10-4-9-15(19)20/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
InChIKeyUZFLCWADNGFCMP-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.95
Rot. Bonds9

About 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid

4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 90932839) has the molecular formula C17H19NO5S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID90932839
Molecular FormulaC17H19NO5S2
Molecular Weight381.48 g/mol
Exact Mass381.07
IUPAC Name4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCOc1ccccc1OCC=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C17H19NO5S2/c1-22-12-6-2-3-7-13(12)23-11-5-8-14-16(21)18(17(24)25-14)10-4-9-15(19)20/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20)
InChIKeyUZFLCWADNGFCMP-UHFFFAOYSA-N
XLogP3.95
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91362151
4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 90832542
4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 90876845
4-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-3-pentyl-1,3-thiazole-2-thione
CID 135398859
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 4974523

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 90932839) is 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is COc1ccccc1OCC=Cc1sc(=S)n(CCCC(=O)O)c1O.
What is the InChIKey of 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is UZFLCWADNGFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S2/c1-22-12-6-2-3-7-13(12)23-11-5-8-14-16(21)18(17(24)25-14)10-4-9-15(19)20/h2-3,5-8,21H,4,9-11H2,1H3,(H,19,20).
What are the key properties of 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 90932839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).