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

C17H16N2O2S — CID 16749975

IUPAC4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-2-11-18-16(20)12-7-9-13(10-8-12)19-17(21)14-5-3-4-6-15(14)22-19/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyVOZFVBDEURHNMJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.19
Rot. Bonds4

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

4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide (PubChem CID 16749975) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide
PubChem CID16749975
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C17H16N2O2S/c1-2-11-18-16(20)12-7-9-13(10-8-12)19-17(21)14-5-3-4-6-15(14)22-19/h3-10H,2,11H2,1H3,(H,18,20)
InChIKeyVOZFVBDEURHNMJ-UHFFFAOYSA-N
XLogP3.19
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide?
The IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide (CID 16749975) is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide?
The canonical SMILES for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide is CCCNC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide?
The InChIKey is VOZFVBDEURHNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-2-11-18-16(20)12-7-9-13(10-8-12)19-17(21)14-5-3-4-6-15(14)22-19/h3-10H,2,11H2,1H3,(H,18,20).
What are the key properties of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide?
4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide has a molecular weight of 312.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbenzamide is sourced from PubChem (CID 16749975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).