(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

C14H11FN2O3S — CID 7363990

IUPAC(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1nc(/C=C\C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)/b7-6-
InChIKeyFHDDGPTUSASJCA-SREVYHEPSA-N
MW306.32 g/mol
LogP3.06
Rot. Bonds4

About (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid

(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 7363990) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID7363990
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESCC(=O)N(c1nc(/C=C\C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)/b7-6-
InChIKeyFHDDGPTUSASJCA-SREVYHEPSA-N
XLogP3.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.06
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 (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 7363990) is (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is CC(=O)N(c1nc(/C=C\C(=O)O)cs1)c1ccccc1F.
What is the InChIKey of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is FHDDGPTUSASJCA-SREVYHEPSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-9(18)17(12-5-3-2-4-11(12)15)14-16-10(8-21-14)6-7-13(19)20/h2-8H,1H3,(H,19,20)/b7-6-.
What are the key properties of (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid?
(Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 306.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 7363990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).