N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide

C18H18N2O2S — CID 162533685

IUPACN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide
SMILESCCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-3-12-19-17(21)13-8-10-14(11-9-13)20-18(22)15-6-4-5-7-16(15)23-20/h4-11H,2-3,12H2,1H3,(H,19,21)
InChIKeyYTGDQWAFWFLJIG-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.58
Rot. Bonds5

About N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide

N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide (PubChem CID 162533685) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide
PubChem CID162533685
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide
SMILESCCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C18H18N2O2S/c1-2-3-12-19-17(21)13-8-10-14(11-9-13)20-18(22)15-6-4-5-7-16(15)23-20/h4-11H,2-3,12H2,1H3,(H,19,21)
InChIKeyYTGDQWAFWFLJIG-UHFFFAOYSA-N
XLogP3.58
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide?
The IUPAC name of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide (CID 162533685) is N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide is CCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide?
The InChIKey is YTGDQWAFWFLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-3-12-19-17(21)13-8-10-14(11-9-13)20-18(22)15-6-4-5-7-16(15)23-20/h4-11H,2-3,12H2,1H3,(H,19,21).
What are the key properties of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide?
N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide has a molecular weight of 326.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 162533685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).