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

C18H18F3N5O2S — CID 135481369

IUPACN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESC/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H18F3N5O2S/c1-9(2)8-13(27)24-23-10(3)14-15(18(19,20)21)25-26(16(14)28)17-22-11-6-4-5-7-12(11)29-17/h4-7,9,25H,8H2,1-3H3,(H,24,27)/b23-10+
InChIKeyHNMBXDDWLPVPKA-AUEPDCJTSA-N
MW425.44 g/mol
LogP3.68
Rot. Bonds5

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

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (PubChem CID 135481369) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
PubChem CID135481369
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide
SMILESC/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C18H18F3N5O2S/c1-9(2)8-13(27)24-23-10(3)14-15(18(19,20)21)25-26(16(14)28)17-22-11-6-4-5-7-12(11)29-17/h4-7,9,25H,8H2,1-3H3,(H,24,27)/b23-10+
InChIKeyHNMBXDDWLPVPKA-AUEPDCJTSA-N
XLogP3.68
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.68
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'}

Analyze N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide (CID 135481369) is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide.
What is the SMILES notation for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The canonical SMILES for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
The InChIKey is HNMBXDDWLPVPKA-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9(2)8-13(27)24-23-10(3)14-15(18(19,20)21)25-26(16(14)28)17-22-11-6-4-5-7-12(11)29-17/h4-7,9,25H,8H2,1-3H3,(H,24,27)/b23-10+.
What are the key properties of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide?
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide has a molecular weight of 425.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]-3-methylbutanamide is sourced from PubChem (CID 135481369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).