1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

C21H19N5O3S — CID 16584772

IUPAC1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C21H19N5O3S/c1-2-25-17-10-6-4-8-15(17)21(19(25)28)26(16-9-5-3-7-14(16)11-29-21)18(27)12-30-20-22-13-23-24-20/h3-10,13H,2,11-12H2,1H3,(H,22,23,24)
InChIKeyHESBUHLMTXQRRE-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.68
Rot. Bonds4

About 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one

1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (PubChem CID 16584772) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
PubChem CID16584772
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one
SMILESCCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21
InChIInChI=1S/C21H19N5O3S/c1-2-25-17-10-6-4-8-15(17)21(19(25)28)26(16-9-5-3-7-14(16)11-29-21)18(27)12-30-20-22-13-23-24-20/h3-10,13H,2,11-12H2,1H3,(H,22,23,24)
InChIKeyHESBUHLMTXQRRE-UHFFFAOYSA-N
XLogP2.68
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The IUPAC name of 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one (CID 16584772) is 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is CCN1C(=O)C2(OCc3ccccc3N2C(=O)CSc2ncn[nH]2)c2ccccc21.
What is the InChIKey of 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
The InChIKey is HESBUHLMTXQRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-2-25-17-10-6-4-8-15(17)21(19(25)28)26(16-9-5-3-7-14(16)11-29-21)18(27)12-30-20-22-13-23-24-20/h3-10,13H,2,11-12H2,1H3,(H,22,23,24).
What are the key properties of 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one?
1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one has a molecular weight of 421.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]spiro[4H-3,1-benzoxazine-2,3'-indole]-2'-one is sourced from PubChem (CID 16584772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).