(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C22H17NO5S — CID 78321759

IUPAC(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1noc(C)c1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C22H17NO5S/c1-12-20(13(2)28-23-12)22-21(17-9-6-15(24)11-18(17)29-22)27-16-7-3-14(4-8-16)5-10-19(25)26/h3-11,24H,1-2H3,(H,25,26)/b10-5+
InChIKeyBXHVWWNSBDCUGB-BJMVGYQFSA-N
MW407.45 g/mol
LogP5.77
Rot. Bonds5

About (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78321759) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78321759
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1noc(C)c1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C22H17NO5S/c1-12-20(13(2)28-23-12)22-21(17-9-6-15(24)11-18(17)29-22)27-16-7-3-14(4-8-16)5-10-19(25)26/h3-11,24H,1-2H3,(H,25,26)/b10-5+
InChIKeyBXHVWWNSBDCUGB-BJMVGYQFSA-N
XLogP5.77
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

2-(6-((5-(4-Chlorophenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11188766
2-(6-((5-(4-(Trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 11327951
2-(4-Methyl-6-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid
CID 22504815
1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2-oxazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 70687715
(S)-2-ethoxy-3-(4-((3-methyl-5-(4-(3-methylisoxazol-5-yl)phenyl)thiophen-2-yl)methoxy)phenyl)propionic acid
CID 25008973
2-Ethoxy-3-[4-[[3-methyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 68555115
Methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 126568993
3-[(3-Ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;formic acid
CID 142951663
3-[(3-Ethyl-1-benzothiophen-6-yl)oxymethyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 142951664
3-[3-[[4-(5-Tert-butylthiophen-2-yl)-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 145258945
3-[3-[[5-(2-Fluoro-5-methoxyphenyl)-4-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]methoxy]phenyl]propanoic acid
CID 145258973

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78321759) is (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1noc(C)c1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is BXHVWWNSBDCUGB-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-12-20(13(2)28-23-12)22-21(17-9-6-15(24)11-18(17)29-22)27-16-7-3-14(4-8-16)5-10-19(25)26/h3-11,24H,1-2H3,(H,25,26)/b10-5+.
What are the key properties of (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 407.45 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78321759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).