[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite

C19H14F3N5OS — CID 177047281

IUPAC[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite
SMILESCc1cc(/C(N)=C/C(=N/SF)C(=O)Nc2ccc3cccnc3n2)cc(F)c1F
InChIInChI=1S/C19H14F3N5OS/c1-10-7-12(8-13(20)17(10)21)14(23)9-15(27-29-22)19(28)26-16-5-4-11-3-2-6-24-18(11)25-16/h2-9H,23H2,1H3,(H,24,25,26,28)/b14-9-,27-15-
InChIKeyYLCVGXLZURVLCY-SZFAPYCOSA-N
MW417.42 g/mol
LogP4.13
Rot. Bonds5

About [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite

[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite (PubChem CID 177047281) has the molecular formula C19H14F3N5OS and a molecular weight of 417.42 g/mol. Its IUPAC name is [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite.

Molecular Properties

Compound Name[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite
PubChem CID177047281
Molecular FormulaC19H14F3N5OS
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Name[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite
SMILESCc1cc(/C(N)=C/C(=N/SF)C(=O)Nc2ccc3cccnc3n2)cc(F)c1F
InChIInChI=1S/C19H14F3N5OS/c1-10-7-12(8-13(20)17(10)21)14(23)9-15(27-29-22)19(28)26-16-5-4-11-3-2-6-24-18(11)25-16/h2-9H,23H2,1H3,(H,24,25,26,28)/b14-9-,27-15-
InChIKeyYLCVGXLZURVLCY-SZFAPYCOSA-N
XLogP4.13
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite?
The IUPAC name of [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite (CID 177047281) is [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite.
What is the SMILES notation for [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite?
The canonical SMILES for [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite is Cc1cc(/C(N)=C/C(=N/SF)C(=O)Nc2ccc3cccnc3n2)cc(F)c1F.
What is the InChIKey of [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite?
The InChIKey is YLCVGXLZURVLCY-SZFAPYCOSA-N. The full InChI is InChI=1S/C19H14F3N5OS/c1-10-7-12(8-13(20)17(10)21)14(23)9-15(27-29-22)19(28)26-16-5-4-11-3-2-6-24-18(11)25-16/h2-9H,23H2,1H3,(H,24,25,26,28)/b14-9-,27-15-.
What are the key properties of [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite?
[(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite has a molecular weight of 417.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(Z)-4-amino-4-(3,4-difluoro-5-methylphenyl)-1-(1,8-naphthyridin-2-ylamino)-1-oxobut-3-en-2-ylidene]amino] thiohypofluorite is sourced from PubChem (CID 177047281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).