2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid

C21H19NO4S — CID 90804219

IUPAC2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2cnc(C(SCC)c3ccccc3O)o2)cc1
InChIInChI=1S/C21H19NO4S/c1-3-27-19(16-6-4-5-7-17(16)23)20-22-12-18(26-20)15-10-8-14(9-11-15)13(2)21(24)25/h4-12,19,23H,2-3H2,1H3,(H,24,25)
InChIKeyYIVRBVQQIKGDRA-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.99
Rot. Bonds7

About 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid

2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid (PubChem CID 90804219) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid
PubChem CID90804219
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(-c2cnc(C(SCC)c3ccccc3O)o2)cc1
InChIInChI=1S/C21H19NO4S/c1-3-27-19(16-6-4-5-7-17(16)23)20-22-12-18(26-20)15-10-8-14(9-11-15)13(2)21(24)25/h4-12,19,23H,2-3H2,1H3,(H,24,25)
InChIKeyYIVRBVQQIKGDRA-UHFFFAOYSA-N
XLogP4.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 91091328
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
3-[4-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,2-oxazole-5-carbaldehyde
CID 91248560
ethane;2-phenylprop-2-enoic acid
CID 142472843
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51934580
1-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 10943870
2-[[5-[4-(dimethylamino)naphthalen-1-yl]-1,3,4-oxadiazol-2-yl]-ethylsulfanylmethyl]phenol
CID 91038139
(1R)-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine;hydrochloride
CID 138039801
[3-[1-(5-phenyl-1,3-oxazol-2-yl)ethylamino]phenyl]methanol
CID 71991023
[2-ethoxy-5-[1-(5-phenyl-1,3-oxazol-2-yl)ethylamino]phenyl]methanol
CID 71990932
N-[3-(dimethylamino)propyl]-2-[5-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 90785555
N-methyl-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine
CID 65181733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid (CID 90804219) is 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2cnc(C(SCC)c3ccccc3O)o2)cc1.
What is the InChIKey of 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is YIVRBVQQIKGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-27-19(16-6-4-5-7-17(16)23)20-22-12-18(26-20)15-10-8-14(9-11-15)13(2)21(24)25/h4-12,19,23H,2-3H2,1H3,(H,24,25).
What are the key properties of 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid?
2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 381.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[ethylsulfanyl-(2-hydroxyphenyl)methyl]-1,3-oxazol-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90804219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).