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

C19H22F3N5O3S — CID 175666858

IUPAC(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
SMILESC/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(CCO)CC1.O
InChIInChI=1S/C19H20F3N5O2S.H2O/c1-12(26-8-6-25(7-9-26)10-11-28)15-16(19(20,21)22)24-27(17(15)29)18-23-13-4-2-3-5-14(13)30-18;/h2-5,28H,6-11H2,1H3;1H2/b15-12+;
InChIKeySMGMSYKBTNRMTI-JRUHLWALSA-N
MW457.48 g/mol
LogP1.62
Rot. Bonds4

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

(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate (PubChem CID 175666858) has the molecular formula C19H22F3N5O3S and a molecular weight of 457.48 g/mol. Its IUPAC name is (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate.

Molecular Properties

Compound Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
PubChem CID175666858
Molecular FormulaC19H22F3N5O3S
Molecular Weight457.48 g/mol
Exact Mass457.14
IUPAC Name(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
SMILESC/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(CCO)CC1.O
InChIInChI=1S/C19H20F3N5O2S.H2O/c1-12(26-8-6-25(7-9-26)10-11-28)15-16(19(20,21)22)24-27(17(15)29)18-23-13-4-2-3-5-14(13)30-18;/h2-5,28H,6-11H2,1H3;1H2/b15-12+;
InChIKeySMGMSYKBTNRMTI-JRUHLWALSA-N
XLogP1.62
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 1417055
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-nitrophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 6175443
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
3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]butan-1-one
CID 112810638
3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 154873885
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
4-[2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]ethyl]-N-ethylpiperazine-1-carbothioamide
CID 1045527
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
methyl 3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]propanoate
CID 78982803
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78800207

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate?
The IUPAC name of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate (CID 175666858) is (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate.
What is the SMILES notation for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate?
The canonical SMILES for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate is C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(CCO)CC1.O.
What is the InChIKey of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate?
The InChIKey is SMGMSYKBTNRMTI-JRUHLWALSA-N. The full InChI is InChI=1S/C19H20F3N5O2S.H2O/c1-12(26-8-6-25(7-9-26)10-11-28)15-16(19(20,21)22)24-27(17(15)29)18-23-13-4-2-3-5-14(13)30-18;/h2-5,28H,6-11H2,1H3;1H2/b15-12+;.
What are the key properties of (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate?
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate has a molecular weight of 457.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate is sourced from PubChem (CID 175666858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).