(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C12H10N2O4S — CID 81178535

IUPAC(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCc2ccon2)cs1
InChIInChI=1S/C12H10N2O4S/c15-11(16)2-1-10-5-8(7-19-10)12(17)13-6-9-3-4-18-14-9/h1-5,7H,6H2,(H,13,17)(H,15,16)/b2-1+
InChIKeyQXZPPUNZYYUOJR-OWOJBTEDSA-N
MW278.29 g/mol
LogP1.76
Rot. Bonds5

About (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 81178535) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID81178535
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)NCc2ccon2)cs1
InChIInChI=1S/C12H10N2O4S/c15-11(16)2-1-10-5-8(7-19-10)12(17)13-6-9-3-4-18-14-9/h1-5,7H,6H2,(H,13,17)(H,15,16)/b2-1+
InChIKeyQXZPPUNZYYUOJR-OWOJBTEDSA-N
XLogP1.76
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 81178535) is (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(=O)NCc2ccon2)cs1.
What is the InChIKey of (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QXZPPUNZYYUOJR-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H10N2O4S/c15-11(16)2-1-10-5-8(7-19-10)12(17)13-6-9-3-4-18-14-9/h1-5,7H,6H2,(H,13,17)(H,15,16)/b2-1+.
What are the key properties of (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 278.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81178535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).