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

C12H17NO3S2 — CID 90876845

IUPAC4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
SMILESCCCC=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C12H17NO3S2/c1-2-3-4-6-9-11(16)13(12(17)18-9)8-5-7-10(14)15/h4,6,16H,2-3,5,7-8H2,1H3,(H,14,15)
InChIKeyJSOGNDIJHWWDFH-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.66
Rot. Bonds7

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

4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid (PubChem CID 90876845) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
PubChem CID90876845
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
SMILESCCCC=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C12H17NO3S2/c1-2-3-4-6-9-11(16)13(12(17)18-9)8-5-7-10(14)15/h4,6,16H,2-3,5,7-8H2,1H3,(H,14,15)
InChIKeyJSOGNDIJHWWDFH-UHFFFAOYSA-N
XLogP3.66
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.66
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-(3-phenylbut-1-enyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 90832542
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 91249902
4-[4-hydroxy-5-[3-(2-methoxyphenoxy)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 90932839
4-[4-hydroxy-2-sulfanylidene-5-[(2,6,7-trimethyl-4-oxoquinolin-3-ylidene)methyl]-1,3-thiazol-3-yl]butanoic acid
CID 136652444
4-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 4898250
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
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
(E)-undec-7-enoic acid
CID 5312729
(E)-tetracos-20-enoic acid
CID 171117693

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The IUPAC name of 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid (CID 90876845) is 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid is CCCC=Cc1sc(=S)n(CCCC(=O)O)c1O.
What is the InChIKey of 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The InChIKey is JSOGNDIJHWWDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-2-3-4-6-9-11(16)13(12(17)18-9)8-5-7-10(14)15/h4,6,16H,2-3,5,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid has a molecular weight of 287.41 g/mol, XLogP of 3.66, 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-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid is sourced from PubChem (CID 90876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).