3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate

C16H12F3N4O3S- — CID 7317519

IUPAC3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
SMILESC/C(=N\CCC(=O)[O-])C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIInChI=1S/C16H13F3N4O3S/c1-8(20-7-6-11(24)25)12-13(16(17,18)19)22-23(14(12)26)15-21-9-4-2-3-5-10(9)27-15/h2-5,12H,6-7H2,1H3,(H,24,25)/p-1/b20-8+
InChIKeyXFAUXLDMSRIPPO-DNTJNYDQSA-M
MW397.36 g/mol
LogP1.78
Rot. Bonds5

About 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate

3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate (PubChem CID 7317519) has the molecular formula C16H12F3N4O3S- and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate.

Molecular Properties

Compound Name3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
PubChem CID7317519
Molecular FormulaC16H12F3N4O3S-
Molecular Weight397.36 g/mol
Exact Mass397.06
IUPAC Name3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate
SMILESC/C(=N\CCC(=O)[O-])C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F
InChIInChI=1S/C16H13F3N4O3S/c1-8(20-7-6-11(24)25)12-13(16(17,18)19)22-23(14(12)26)15-21-9-4-2-3-5-10(9)27-15/h2-5,12H,6-7H2,1H3,(H,24,25)/p-1/b20-8+
InChIKeyXFAUXLDMSRIPPO-DNTJNYDQSA-M
XLogP1.78
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7339891
(4S)-2-(1,3-benzothiazol-2-yl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-4H-pyrazol-3-one
CID 11898517
(4S)-2-(1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyliminomethyl]-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 92542445
(4S)-2-(1,3-benzothiazol-2-yl)-4-(cyclopentyliminomethyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 1270697
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-phenyl-4H-pyrazol-3-one
CID 7366158
[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]methylidene-[(4-methoxyphenyl)methyl]azanium
CID 9499122
(2R)-2-[1-[(4S)-1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]ethylideneamino]-3-(1H-imidazol-5-yl)propanoate
CID 11893884
(4S)-4-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-2-(1,3-benzothiazol-2-yl)-5-methyl-4H-pyrazol-3-one
CID 11898536
2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
CID 1224780
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
2-(1,3-benzothiazol-2-yl)-4-(C-methyl-N-propylcarbonimidoyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 171985739
(E)-4-(1,3-benzothiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pent-4-enoate
CID 7993376

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate?
The IUPAC name of 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate (CID 7317519) is 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate.
What is the SMILES notation for 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate?
The canonical SMILES for 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate is C/C(=N\CCC(=O)[O-])C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F.
What is the InChIKey of 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate?
The InChIKey is XFAUXLDMSRIPPO-DNTJNYDQSA-M. The full InChI is InChI=1S/C16H13F3N4O3S/c1-8(20-7-6-11(24)25)12-13(16(17,18)19)22-23(14(12)26)15-21-9-4-2-3-5-10(9)27-15/h2-5,12H,6-7H2,1H3,(H,24,25)/p-1/b20-8+.
What are the key properties of 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate?
3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate has a molecular weight of 397.36 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)-4H-pyrazol-4-yl]ethylideneamino]propanoate is sourced from PubChem (CID 7317519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).