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

C15H15N3O3S2 — CID 91142352

IUPAC4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(O)c(C#CNNc2ccccc2)sc1=S
InChIInChI=1S/C15H15N3O3S2/c19-13(20)7-4-10-18-14(21)12(23-15(18)22)8-9-16-17-11-5-2-1-3-6-11/h1-3,5-6,16-17,21H,4,7,10H2,(H,19,20)
InChIKeyCLFJHYVGYVMUSD-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.78
Rot. Bonds6

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

4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 91142352) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID91142352
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Name4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(O)c(C#CNNc2ccccc2)sc1=S
InChIInChI=1S/C15H15N3O3S2/c19-13(20)7-4-10-18-14(21)12(23-15(18)22)8-9-16-17-11-5-2-1-3-6-11/h1-3,5-6,16-17,21H,4,7,10H2,(H,19,20)
InChIKeyCLFJHYVGYVMUSD-UHFFFAOYSA-N
XLogP2.78
TPSA86.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid with MolForge

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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-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
4-(4-hydroxy-5-pent-1-enyl-2-sulfanylidene-1,3-thiazol-3-yl)butanoic acid
CID 90876845
4-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)-N-phenylbutanamide
CID 23960254
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
4-[6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoylamino]butanoic acid
CID 135718251

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 91142352) is 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is O=C(O)CCCn1c(O)c(C#CNNc2ccccc2)sc1=S.
What is the InChIKey of 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is CLFJHYVGYVMUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c19-13(20)7-4-10-18-14(21)12(23-15(18)22)8-9-16-17-11-5-2-1-3-6-11/h1-3,5-6,16-17,21H,4,7,10H2,(H,19,20).
What are the key properties of 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 349.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 91142352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).