2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

C19H15F3N4O2S — CID 1365593

IUPAC2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\Cc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H15F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-9,25H,2,10H2,1H3/b23-12+
InChIKeyRTYHKRYVNGNEHX-FSJBWODESA-N
MW420.42 g/mol
LogP4.79
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1365593) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1365593
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCC/C(=N\Cc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C19H15F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-9,25H,2,10H2,1H3/b23-12+
InChIKeyRTYHKRYVNGNEHX-FSJBWODESA-N
XLogP4.79
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 944851
N-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 715680
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)furan-2-carboxamide
CID 2414029
N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)-2-furancarboxamide
CID 2445991
N-(4,6-difluoro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 2385407
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(furan-2-ylmethylamino)ethylidene]-5-methylpyrazol-3-one
CID 645961
N-{[(6-fluoro-1,3-benzothiazol-2-yl)amino]carbonothioyl}-2-furamide
CID 953520
2-(benzo[d]thiazol-2-yl)-5-((4-chlorophenylthio)methyl)-4-((furan-2-ylmethylimino)methyl)-1H-pyrazol-3(2H)-one
CID 1071025
2-Benzothiazol-2-yl-4-[1-(furan-2-ylmethylimino)-ethyl]-5-trifluoromethyl-1,2-dihydro-pyrazol-3-one
CID 1128152
2-(1,3-benzothiazol-2-yl)-4-{1-[(4-methoxybenzyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1388635
N-(4-fluorobenzo[d]thiazol-2-yl)furan-2-carboxamide
CID 2159215
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 2814821

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1365593) is 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CC/C(=N\Cc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is RTYHKRYVNGNEHX-FSJBWODESA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-2-12(23-10-11-6-5-9-28-11)15-16(19(20,21)22)25-26(17(15)27)18-24-13-7-3-4-8-14(13)29-18/h3-9,25H,2,10H2,1H3/b23-12+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 420.42 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[C-ethyl-N-(furan-2-ylmethyl)carbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1365593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).