N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide

C16H18N4O2S — CID 43938179

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2nccn2C)sc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-3-22-11-10-20-12-6-4-5-7-13(12)23-16(20)18-15(21)14-17-8-9-19(14)2/h4-9H,3,10-11H2,1-2H3/b18-16-
InChIKeyCHJBBJGJDCDHPZ-VLGSPTGOSA-N
MW330.41 g/mol
LogP2.21
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide (PubChem CID 43938179) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
PubChem CID43938179
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2nccn2C)sc2ccccc21
InChIInChI=1S/C16H18N4O2S/c1-3-22-11-10-20-12-6-4-5-7-13(12)23-16(20)18-15(21)14-17-8-9-19(14)2/h4-9H,3,10-11H2,1-2H3/b18-16-
InChIKeyCHJBBJGJDCDHPZ-VLGSPTGOSA-N
XLogP2.21
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide (CID 43938179) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide is CCOCCn1/c(=N/C(=O)c2nccn2C)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide?
The InChIKey is CHJBBJGJDCDHPZ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-22-11-10-20-12-6-4-5-7-13(12)23-16(20)18-15(21)14-17-8-9-19(14)2/h4-9H,3,10-11H2,1-2H3/b18-16-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 43938179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).