(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one

C23H19F4N5OS — CID 1417055

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESC/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19F4N5OS/c1-14(30-10-12-31(13-11-30)16-8-6-15(24)7-9-16)19-20(23(25,26)27)29-32(21(19)33)22-28-17-4-2-3-5-18(17)34-22/h2-9H,10-13H2,1H3/b19-14+
InChIKeyYFZWHSNTFWODBY-XMHGGMMESA-N
MW489.50 g/mol
LogP4.80
Rot. Bonds3

About (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one

(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 1417055) has the molecular formula C23H19F4N5OS and a molecular weight of 489.50 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID1417055
Molecular FormulaC23H19F4N5OS
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
SMILESC/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H19F4N5OS/c1-14(30-10-12-31(13-11-30)16-8-6-15(24)7-9-16)19-20(23(25,26)27)29-32(21(19)33)22-28-17-4-2-3-5-18(17)34-22/h2-9H,10-13H2,1H3/b19-14+
InChIKeyYFZWHSNTFWODBY-XMHGGMMESA-N
XLogP4.80
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.80
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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Related Compounds

(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 6175443
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
CID 175666858
2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
CID 1224780
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[1-(4-phenylpiperazin-1-yl)ethylidene]pyrazol-3-one
CID 4099025
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 72896588
N-(1,3-benzothiazol-2-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 50875700
[5-(1,3-benzothiazol-2-yl)furan-2-yl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87042187
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
5-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171996888

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one (CID 1417055) is (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one is C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is YFZWHSNTFWODBY-XMHGGMMESA-N. The full InChI is InChI=1S/C23H19F4N5OS/c1-14(30-10-12-31(13-11-30)16-8-6-15(24)7-9-16)19-20(23(25,26)27)29-32(21(19)33)22-28-17-4-2-3-5-18(17)34-22/h2-9H,10-13H2,1H3/b19-14+.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one?
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 489.50 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 1417055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).