(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one

C21H14FN3O3S — CID 5343917

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14FN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3/b16-8-
InChIKeyYLDAFBTUVRZNAR-PXNMLYILSA-N
MW407.43 g/mol
LogP4.48
Rot. Bonds3

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one (PubChem CID 5343917) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
PubChem CID5343917
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14FN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3/b16-8-
InChIKeyYLDAFBTUVRZNAR-PXNMLYILSA-N
XLogP4.48
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one (CID 5343917) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one is CC1=NN(c2nc(-c3ccc(F)cc3)cs2)C(=O)/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The InChIKey is YLDAFBTUVRZNAR-PXNMLYILSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3/b16-8-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one has a molecular weight of 407.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one is sourced from PubChem (CID 5343917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).