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

C20H14F3N5O2S — CID 3414153

IUPACN-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C20H14F3N5O2S/c1-11(25-26-17(29)12-7-3-2-4-8-12)15-16(20(21,22)23)27-28(18(15)30)19-24-13-9-5-6-10-14(13)31-19/h2-10,27H,1H3,(H,26,29)
InChIKeyLLXPZIUWEXISIT-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.95
Rot. Bonds4

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

N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide (PubChem CID 3414153) has the molecular formula C20H14F3N5O2S and a molecular weight of 445.43 g/mol. Its IUPAC name is N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide.

Molecular Properties

Compound NameN-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
PubChem CID3414153
Molecular FormulaC20H14F3N5O2S
Molecular Weight445.43 g/mol
Exact Mass445.08
IUPAC NameN-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C20H14F3N5O2S/c1-11(25-26-17(29)12-7-3-2-4-8-12)15-16(20(21,22)23)27-28(18(15)30)19-24-13-9-5-6-10-14(13)31-19/h2-10,27H,1H3,(H,26,29)
InChIKeyLLXPZIUWEXISIT-UHFFFAOYSA-N
XLogP3.95
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The IUPAC name of N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide (CID 3414153) is N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide.
What is the SMILES notation for N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The canonical SMILES for N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccccc1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide?
The InChIKey is LLXPZIUWEXISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2S/c1-11(25-26-17(29)12-7-3-2-4-8-12)15-16(20(21,22)23)27-28(18(15)30)19-24-13-9-5-6-10-14(13)31-19/h2-10,27H,1H3,(H,26,29).
What are the key properties of N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide?
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide has a molecular weight of 445.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide is sourced from PubChem (CID 3414153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).