(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide

C24H19ClFN5O2S — CID 55480480

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cs1)c1ccccc1F
InChIInChI=1S/C24H19ClFN5O2S/c1-15-12-22(31(29-15)19-7-5-6-17(25)13-19)28-23(33)11-10-18-14-34-24(27-18)30(16(2)32)21-9-4-3-8-20(21)26/h3-14H,1-2H3,(H,28,33)/b11-10+
InChIKeyCCSZKRGWQDAIAL-ZHACJKMWSA-N
MW495.97 g/mol
LogP5.77
Rot. Bonds6

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide (PubChem CID 55480480) has the molecular formula C24H19ClFN5O2S and a molecular weight of 495.97 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide
PubChem CID55480480
Molecular FormulaC24H19ClFN5O2S
Molecular Weight495.97 g/mol
Exact Mass495.09
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cs1)c1ccccc1F
InChIInChI=1S/C24H19ClFN5O2S/c1-15-12-22(31(29-15)19-7-5-6-17(25)13-19)28-23(33)11-10-18-14-34-24(27-18)30(16(2)32)21-9-4-3-8-20(21)26/h3-14H,1-2H3,(H,28,33)/b11-10+
InChIKeyCCSZKRGWQDAIAL-ZHACJKMWSA-N
XLogP5.77
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide (CID 55480480) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide?
The InChIKey is CCSZKRGWQDAIAL-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H19ClFN5O2S/c1-15-12-22(31(29-15)19-7-5-6-17(25)13-19)28-23(33)11-10-18-14-34-24(27-18)30(16(2)32)21-9-4-3-8-20(21)26/h3-14H,1-2H3,(H,28,33)/b11-10+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide has a molecular weight of 495.97 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 55480480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).