(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

C14H12N2O3S — CID 2079393

IUPAC(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C14H12N2O3S/c1-10(17)16(12-5-3-2-4-6-12)14-15-11(9-20-14)7-8-13(18)19/h2-9H,1H3,(H,18,19)/b8-7+
InChIKeyVSMIOQNPRCYJKR-BQYQJAHWSA-N
MW288.33 g/mol
LogP2.93
Rot. Bonds4

About (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 2079393) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID2079393
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1
InChIInChI=1S/C14H12N2O3S/c1-10(17)16(12-5-3-2-4-6-12)14-15-11(9-20-14)7-8-13(18)19/h2-9H,1H3,(H,18,19)/b8-7+
InChIKeyVSMIOQNPRCYJKR-BQYQJAHWSA-N
XLogP2.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 2079393) is (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1.
What is the InChIKey of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is VSMIOQNPRCYJKR-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-10(17)16(12-5-3-2-4-6-12)14-15-11(9-20-14)7-8-13(18)19/h2-9H,1H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2079393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).