N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide

C19H17FN4O3S — CID 8518742

IUPACN-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCC(=O)N(c1nc(/C=N\NC(=O)c2cc(C)oc2C)cs1)c1ccccc1F
InChIInChI=1S/C19H17FN4O3S/c1-11-8-15(12(2)27-11)18(26)23-21-9-14-10-28-19(22-14)24(13(3)25)17-7-5-4-6-16(17)20/h4-10H,1-3H3,(H,23,26)/b21-9-
InChIKeyPSPQFJOUXRXBEV-NKVSQWTQSA-N
MW400.44 g/mol
LogP3.94
Rot. Bonds5

About N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide

N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide (PubChem CID 8518742) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
PubChem CID8518742
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
SMILESCC(=O)N(c1nc(/C=N\NC(=O)c2cc(C)oc2C)cs1)c1ccccc1F
InChIInChI=1S/C19H17FN4O3S/c1-11-8-15(12(2)27-11)18(26)23-21-9-14-10-28-19(22-14)24(13(3)25)17-7-5-4-6-16(17)20/h4-10H,1-3H3,(H,23,26)/b21-9-
InChIKeyPSPQFJOUXRXBEV-NKVSQWTQSA-N
XLogP3.94
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide (CID 8518742) is N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide is CC(=O)N(c1nc(/C=N\NC(=O)c2cc(C)oc2C)cs1)c1ccccc1F.
What is the InChIKey of N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is PSPQFJOUXRXBEV-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-11-8-15(12(2)27-11)18(26)23-21-9-14-10-28-19(22-14)24(13(3)25)17-7-5-4-6-16(17)20/h4-10H,1-3H3,(H,23,26)/b21-9-.
What are the key properties of N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide?
N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 8518742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).