6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one

C17H13N5O3S — CID 2407781

IUPAC6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc2N1
InChIInChI=1S/C17H13N5O3S/c23-14(11-6-7-15-13(8-11)18-16(24)9-25-15)10-26-17-19-20-21-22(17)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,24)
InChIKeySIYFDSSHWSATIQ-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.97
Rot. Bonds5

About 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one

6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2407781) has the molecular formula C17H13N5O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2407781
Molecular FormulaC17H13N5O3S
Molecular Weight367.39 g/mol
Exact Mass367.07
IUPAC Name6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc2N1
InChIInChI=1S/C17H13N5O3S/c23-14(11-6-7-15-13(8-11)18-16(24)9-25-15)10-26-17-19-20-21-22(17)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,24)
InChIKeySIYFDSSHWSATIQ-UHFFFAOYSA-N
XLogP1.97
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one (CID 2407781) is 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc2N1.
What is the InChIKey of 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SIYFDSSHWSATIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S/c23-14(11-6-7-15-13(8-11)18-16(24)9-25-15)10-26-17-19-20-21-22(17)12-4-2-1-3-5-12/h1-8H,9-10H2,(H,18,24).
What are the key properties of 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 367.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2407781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).