(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide

C23H20FN3O2S — CID 26198839

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cs1)c1ccccc1F
InChIInChI=1S/C23H20FN3O2S/c1-15(28)27(21-8-3-2-7-20(21)24)23-26-19(14-30-23)11-12-22(29)25-18-10-9-16-5-4-6-17(16)13-18/h2-3,7-14H,4-6H2,1H3,(H,25,29)/b12-11+
InChIKeyUGYCMPCEGIKEEQ-VAWYXSNFSA-N
MW421.50 g/mol
LogP5.11
Rot. Bonds5

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide (PubChem CID 26198839) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
PubChem CID26198839
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cs1)c1ccccc1F
InChIInChI=1S/C23H20FN3O2S/c1-15(28)27(21-8-3-2-7-20(21)24)23-26-19(14-30-23)11-12-22(29)25-18-10-9-16-5-4-6-17(16)13-18/h2-3,7-14H,4-6H2,1H3,(H,25,29)/b12-11+
InChIKeyUGYCMPCEGIKEEQ-VAWYXSNFSA-N
XLogP5.11
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.11
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-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide (CID 26198839) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-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-dihydro-1H-inden-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)Nc2ccc3c(c2)CCC3)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide?
The InChIKey is UGYCMPCEGIKEEQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-15(28)27(21-8-3-2-7-20(21)24)23-26-19(14-30-23)11-12-22(29)25-18-10-9-16-5-4-6-17(16)13-18/h2-3,7-14H,4-6H2,1H3,(H,25,29)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,3-dihydro-1H-inden-5-yl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-dihydro-1H-inden-5-yl)prop-2-enamide is sourced from PubChem (CID 26198839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).