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

C18H13F3N4O2S — CID 1128152

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H13F3N4O2S/c1-10(22-9-11-5-4-8-27-11)14-15(18(19,20)21)24-25(16(14)26)17-23-12-6-2-3-7-13(12)28-17/h2-8,24H,9H2,1H3/b22-10+
InChIKeyMVFTWOHRPFEGJS-LSHDLFTRSA-N
MW406.39 g/mol
LogP4.40
Rot. Bonds4

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

2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1128152) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1128152
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H13F3N4O2S/c1-10(22-9-11-5-4-8-27-11)14-15(18(19,20)21)24-25(16(14)26)17-23-12-6-2-3-7-13(12)28-17/h2-8,24H,9H2,1H3/b22-10+
InChIKeyMVFTWOHRPFEGJS-LSHDLFTRSA-N
XLogP4.40
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.40
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
2-(1,3-benzothiazol-2-yl)-4-{1-[(2-furylmethyl)amino]propylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1365593
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-(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-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1128152) is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is C/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-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is MVFTWOHRPFEGJS-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-10(22-9-11-5-4-8-27-11)14-15(18(19,20)21)24-25(16(14)26)17-23-12-6-2-3-7-13(12)28-17/h2-8,24H,9H2,1H3/b22-10+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 406.39 g/mol, XLogP of 4.40, 4 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-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1128152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).