2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C18H12F3N5OS — CID 1117877

IUPAC2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)15-12(10-23-9-11-4-3-7-22-8-11)16(27)26(25-15)17-24-13-5-1-2-6-14(13)28-17/h1-8,10,25H,9H2/b23-10+
InChIKeyALMNXFVOOZCMLA-AUEPDCJTSA-N
MW403.39 g/mol
LogP3.81
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1117877) has the molecular formula C18H12F3N5OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1117877
Molecular FormulaC18H12F3N5OS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)15-12(10-23-9-11-4-3-7-22-8-11)16(27)26(25-15)17-24-13-5-1-2-6-14(13)28-17/h1-8,10,25H,9H2/b23-10+
InChIKeyALMNXFVOOZCMLA-AUEPDCJTSA-N
XLogP3.81
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1117877) is 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is ALMNXFVOOZCMLA-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c19-18(20,21)15-12(10-23-9-11-4-3-7-22-8-11)16(27)26(25-15)17-24-13-5-1-2-6-14(13)28-17/h1-8,10,25H,9H2/b23-10+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 403.39 g/mol, XLogP of 3.81, 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-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1117877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).