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

C17H17N5O2S — CID 135512909

IUPACN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
SMILESC/C(=N\NC(=O)C1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C17H17N5O2S/c1-9(19-20-15(23)11-7-8-11)14-10(2)21-22(16(14)24)17-18-12-5-3-4-6-13(12)25-17/h3-6,11,21H,7-8H2,1-2H3,(H,20,23)/b19-9+
InChIKeySBXSWHBFNYKVPD-DJKKODMXSA-N
MW355.42 g/mol
LogP2.33
Rot. Bonds4

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

N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide (PubChem CID 135512909) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
PubChem CID135512909
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC NameN-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide
SMILESC/C(=N\NC(=O)C1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIInChI=1S/C17H17N5O2S/c1-9(19-20-15(23)11-7-8-11)14-10(2)21-22(16(14)24)17-18-12-5-3-4-6-13(12)25-17/h3-6,11,21H,7-8H2,1-2H3,(H,20,23)/b19-9+
InChIKeySBXSWHBFNYKVPD-DJKKODMXSA-N
XLogP2.33
TPSA92.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.33
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-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide (CID 135512909) is N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide is C/C(=N\NC(=O)C1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.
What is the InChIKey of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
The InChIKey is SBXSWHBFNYKVPD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-9(19-20-15(23)11-7-8-11)14-10(2)21-22(16(14)24)17-18-12-5-3-4-6-13(12)25-17/h3-6,11,21H,7-8H2,1-2H3,(H,20,23)/b19-9+.
What are the key properties of N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide?
N-[(E)-1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.33, 4 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)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 135512909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).