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

C17H19NO3S2 — CID 90832542

IUPAC4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCC(C=Cc1sc(=S)n(CCCC(=O)O)c1O)c1ccccc1
InChIInChI=1S/C17H19NO3S2/c1-12(13-6-3-2-4-7-13)9-10-14-16(21)18(17(22)23-14)11-5-8-15(19)20/h2-4,6-7,9-10,12,21H,5,8,11H2,1H3,(H,19,20)
InChIKeyGKPQCUDAHJSPGU-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.67
Rot. Bonds7

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

4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 90832542) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID90832542
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESCC(C=Cc1sc(=S)n(CCCC(=O)O)c1O)c1ccccc1
InChIInChI=1S/C17H19NO3S2/c1-12(13-6-3-2-4-7-13)9-10-14-16(21)18(17(22)23-14)11-5-8-15(19)20/h2-4,6-7,9-10,12,21H,5,8,11H2,1H3,(H,19,20)
InChIKeyGKPQCUDAHJSPGU-UHFFFAOYSA-N
XLogP4.67
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 90876845
4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 90932839
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 91249902
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
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
4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
CID 136652444

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 90832542) is 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is CC(C=Cc1sc(=S)n(CCCC(=O)O)c1O)c1ccccc1.
What is the InChIKey of 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is GKPQCUDAHJSPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-12(13-6-3-2-4-7-13)9-10-14-16(21)18(17(22)23-14)11-5-8-15(19)20/h2-4,6-7,9-10,12,21H,5,8,11H2,1H3,(H,19,20).
What are the key properties of 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 349.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 90832542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).