2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one

C21H19FN4OS — CID 7007178

IUPAC2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one
SMILESCCC=c1[nH]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN4OS/c1-3-7-17-19(13(2)23-15-9-6-8-14(22)12-15)20(27)26(25-17)21-24-16-10-4-5-11-18(16)28-21/h4-12,23,25H,3H2,1-2H3
InChIKeyPGQTWIRNSJJDAD-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.35
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one

2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one (PubChem CID 7007178) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one
PubChem CID7007178
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one
SMILESCCC=c1[nH]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN4OS/c1-3-7-17-19(13(2)23-15-9-6-8-14(22)12-15)20(27)26(25-17)21-24-16-10-4-5-11-18(16)28-21/h4-12,23,25H,3H2,1-2H3
InChIKeyPGQTWIRNSJJDAD-UHFFFAOYSA-N
XLogP3.35
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one (CID 7007178) is 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one is CCC=c1[nH]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1cccc(F)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one?
The InChIKey is PGQTWIRNSJJDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-3-7-17-19(13(2)23-15-9-6-8-14(22)12-15)20(27)26(25-17)21-24-16-10-4-5-11-18(16)28-21/h4-12,23,25H,3H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one?
2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one has a molecular weight of 394.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[1-(3-fluoroanilino)ethylidene]-5-propylidenepyrazolidin-3-one is sourced from PubChem (CID 7007178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).