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

C25H22N4O2S2 — CID 3310562

IUPAC2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C25H22N4O2S2/c1-16-9-11-19(12-10-16)32-15-21-23(17(2)26-14-18-6-5-13-31-18)24(30)29(28-21)25-27-20-7-3-4-8-22(20)33-25/h3-13,28H,14-15H2,1-2H3/b26-17+
InChIKeyBHWXWVIUNKEQNG-YZSQISJMSA-N
MW474.61 g/mol
LogP5.98
Rot. Bonds7

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

2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 3310562) has the molecular formula C25H22N4O2S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
PubChem CID3310562
Molecular FormulaC25H22N4O2S2
Molecular Weight474.61 g/mol
Exact Mass474.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
SMILESC/C(=N\Cc1ccco1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C25H22N4O2S2/c1-16-9-11-19(12-10-16)32-15-21-23(17(2)26-14-18-6-5-13-31-18)24(30)29(28-21)25-27-20-7-3-4-8-22(20)33-25/h3-13,28H,14-15H2,1-2H3/b26-17+
InChIKeyBHWXWVIUNKEQNG-YZSQISJMSA-N
XLogP5.98
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.98
H-Bond Donors ≤ 51
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-{1-[(2-furylmethyl)amino]propylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1365593
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(furan-2-ylmethylamino)ethylidene]-5-methylpyrazol-3-one
CID 645961
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
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 2814821
N-(6-butyl-1,3-benzothiazol-2-yl)-2-furancarboxamide
CID 2066730
N-({[3-(1,3-benzothiazol-2-yl)phenyl]amino}carbonothioyl)-3-(2-furyl)acrylamide
CID 5507531
N-(benzo[d]thiazol-2-yl)-2-((4-fluorophenyl)thio)-N-(furan-2-ylmethyl)acetamide
CID 41535445
N-(4-fluorobenzo[d]thiazol-2-yl)-N-(furan-2-ylmethyl)-2-(methylthio)benzamide
CID 41536180
2-(benzylsulfonyl)-N-(6-fluorobenzo[d]thiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 41582618
N-(4-(3-((4-methylbenzo[d]thiazol-2-yl)amino)-3-oxopropyl)thiazol-2-yl)furan-2-carboxamide
CID 42208787
N-[4-[2-[(6-ethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 4792836

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one (CID 3310562) is 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is C/C(=N\Cc1ccco1)c1c(CSc2ccc(C)cc2)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is BHWXWVIUNKEQNG-YZSQISJMSA-N. The full InChI is InChI=1S/C25H22N4O2S2/c1-16-9-11-19(12-10-16)32-15-21-23(17(2)26-14-18-6-5-13-31-18)24(30)29(28-21)25-27-20-7-3-4-8-22(20)33-25/h3-13,28H,14-15H2,1-2H3/b26-17+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 474.61 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3310562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).