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

C15H15NO3S2 — CID 91362151

IUPAC4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(O)c(C=Cc2ccccc2)sc1=S
InChIInChI=1S/C15H15NO3S2/c17-13(18)7-4-10-16-14(19)12(21-15(16)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,17,18)
InChIKeyOPRSPMFEGIROOO-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.02
Rot. Bonds6

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

4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (PubChem CID 91362151) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
PubChem CID91362151
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
SMILESO=C(O)CCCn1c(O)c(C=Cc2ccccc2)sc1=S
InChIInChI=1S/C15H15NO3S2/c17-13(18)7-4-10-16-14(19)12(21-15(16)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,17,18)
InChIKeyOPRSPMFEGIROOO-UHFFFAOYSA-N
XLogP4.02
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.02
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-(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-[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
4-[4-hydroxy-5-[2-(2-phenylhydrazinyl)ethynyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 91142352
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
3-[4-hydroxy-5-[3-(2-oxonaphthalen-1-ylidene)prop-1-enyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 136611209
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
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-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid (CID 91362151) is 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is O=C(O)CCCn1c(O)c(C=Cc2ccccc2)sc1=S.
What is the InChIKey of 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is OPRSPMFEGIROOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c17-13(18)7-4-10-16-14(19)12(21-15(16)20)9-8-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,17,18).
What are the key properties of 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid?
4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 321.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-5-(2-phenylethenyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 91362151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).