2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide

C17H15N3O3S — CID 3712568

IUPAC2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C17H15N3O3S/c18-16(22)11-5-1-2-6-12(11)19-15(21)9-10-20-13-7-3-4-8-14(13)23-17(20)24/h1-8H,9-10H2,(H2,18,22)(H,19,21)
InChIKeyBJXVCMICURONNZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.09
Rot. Bonds5

About 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide

2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide (PubChem CID 3712568) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide.

Molecular Properties

Compound Name2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide
PubChem CID3712568
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C17H15N3O3S/c18-16(22)11-5-1-2-6-12(11)19-15(21)9-10-20-13-7-3-4-8-14(13)23-17(20)24/h1-8H,9-10H2,(H2,18,22)(H,19,21)
InChIKeyBJXVCMICURONNZ-UHFFFAOYSA-N
XLogP3.09
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide?
The IUPAC name of 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide (CID 3712568) is 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide.
What is the SMILES notation for 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide?
The canonical SMILES for 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide is NC(=O)c1ccccc1NC(=O)CCn1c(=S)oc2ccccc21.
What is the InChIKey of 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide?
The InChIKey is BJXVCMICURONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-16(22)11-5-1-2-6-12(11)19-15(21)9-10-20-13-7-3-4-8-14(13)23-17(20)24/h1-8H,9-10H2,(H2,18,22)(H,19,21).
What are the key properties of 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide?
2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide has a molecular weight of 341.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanoylamino]benzamide is sourced from PubChem (CID 3712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).