6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one

C17H12N4O5S — CID 10643727

IUPAC6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C(C)=O)n3)cc1S2(=O)=O
InChIInChI=1S/C17H12N4O5S/c1-9(22)21-19-17(18-20-21)10-3-5-12-15(7-10)27(24,25)14-6-4-11(26-2)8-13(14)16(12)23/h3-8H,1-2H3
InChIKeyNWGYXKDGRPJBIW-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.39
Rot. Bonds2

About 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one

6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one (PubChem CID 10643727) has the molecular formula C17H12N4O5S and a molecular weight of 384.37 g/mol. Its IUPAC name is 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one
PubChem CID10643727
Molecular FormulaC17H12N4O5S
Molecular Weight384.37 g/mol
Exact Mass384.05
IUPAC Name6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C(C)=O)n3)cc1S2(=O)=O
InChIInChI=1S/C17H12N4O5S/c1-9(22)21-19-17(18-20-21)10-3-5-12-15(7-10)27(24,25)14-6-4-11(26-2)8-13(14)16(12)23/h3-8H,1-2H3
InChIKeyNWGYXKDGRPJBIW-UHFFFAOYSA-N
XLogP1.39
TPSA121.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one?
The IUPAC name of 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one (CID 10643727) is 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one is COc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C(C)=O)n3)cc1S2(=O)=O.
What is the InChIKey of 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one?
The InChIKey is NWGYXKDGRPJBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5S/c1-9(22)21-19-17(18-20-21)10-3-5-12-15(7-10)27(24,25)14-6-4-11(26-2)8-13(14)16(12)23/h3-8H,1-2H3.
What are the key properties of 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one?
6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one has a molecular weight of 384.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetyltetrazol-5-yl)-2-methoxy-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 10643727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).