4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one

C19H19NO2S2 — CID 54508249

IUPAC4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(SCCCc3ccccc3)cc2)s1
InChIInChI=1S/C19H19NO2S2/c21-18-17(24-19(22)20-18)13-15-8-10-16(11-9-15)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,21H,4,7,12-13H2,(H,20,22)
InChIKeyYHGGJXGNNPLXBW-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.46
Rot. Bonds7

About 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one (PubChem CID 54508249) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one
PubChem CID54508249
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC Name4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(O)c(Cc2ccc(SCCCc3ccccc3)cc2)s1
InChIInChI=1S/C19H19NO2S2/c21-18-17(24-19(22)20-18)13-15-8-10-16(11-9-15)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,21H,4,7,12-13H2,(H,20,22)
InChIKeyYHGGJXGNNPLXBW-UHFFFAOYSA-N
XLogP4.46
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-5-[[4-(2-phenylethyl)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934054
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90913449
5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethylsulfanyl]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54244440
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
N-[[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-3-phenylpropanamide
CID 90843738
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]-4-methylsulfanylbenzamide
CID 90848030
3-[1-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]propan-2-yl]-5-(phenylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 54045387
5-[[4-[3-(1,3-benzoxazol-2-yloxy)propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54106589
5-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91934015
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one (CID 54508249) is 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(O)c(Cc2ccc(SCCCc3ccccc3)cc2)s1.
What is the InChIKey of 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is YHGGJXGNNPLXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c21-18-17(24-19(22)20-18)13-15-8-10-16(11-9-15)23-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,21H,4,7,12-13H2,(H,20,22).
What are the key properties of 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 357.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-(3-phenylpropylsulfanyl)phenyl]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 54508249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).