4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid

C10H11NO3S2 — CID 91249902

IUPAC4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
SMILESC=C=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C10H11NO3S2/c1-2-4-7-9(14)11(10(15)16-7)6-3-5-8(12)13/h4,14H,1,3,5-6H2,(H,12,13)
InChIKeyPNHYBJSBVZIQJQ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.65
Rot. Bonds5

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

4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid (PubChem CID 91249902) has the molecular formula C10H11NO3S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
PubChem CID91249902
Molecular FormulaC10H11NO3S2
Molecular Weight257.34 g/mol
Exact Mass257.02
IUPAC Name4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
SMILESC=C=Cc1sc(=S)n(CCCC(=O)O)c1O
InChIInChI=1S/C10H11NO3S2/c1-2-4-7-9(14)11(10(15)16-7)6-3-5-8(12)13/h4,14H,1,3,5-6H2,(H,12,13)
InChIKeyPNHYBJSBVZIQJQ-UHFFFAOYSA-N
XLogP2.65
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.65
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-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 90876845
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-[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
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
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
4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91142352
4-[5-[(6-ethyl-2-methyl-4-oxoquinolin-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 136647673
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The IUPAC name of 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid (CID 91249902) is 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid is C=C=Cc1sc(=S)n(CCCC(=O)O)c1O.
What is the InChIKey of 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
The InChIKey is PNHYBJSBVZIQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S2/c1-2-4-7-9(14)11(10(15)16-7)6-3-5-8(12)13/h4,14H,1,3,5-6H2,(H,12,13).
What are the key properties of 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid?
4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid has a molecular weight of 257.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-5-propa-1,2-dienyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid is sourced from PubChem (CID 91249902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).