2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one

C15H10N4O4S — CID 10545224

IUPAC2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nn[nH]n3)cc1S2(=O)=O
InChIInChI=1S/C15H10N4O4S/c1-23-9-3-5-12-11(7-9)14(20)10-4-2-8(15-16-18-19-17-15)6-13(10)24(12,21)22/h2-7H,1H3,(H,16,17,18,19)
InChIKeyGSIKMQZCGFRNAZ-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.25
Rot. Bonds2

About 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one

2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one (PubChem CID 10545224) has the molecular formula C15H10N4O4S and a molecular weight of 342.34 g/mol. Its IUPAC name is 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one.

Molecular Properties

Compound Name2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one
PubChem CID10545224
Molecular FormulaC15H10N4O4S
Molecular Weight342.34 g/mol
Exact Mass342.04
IUPAC Name2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one
SMILESCOc1ccc2c(c1)C(=O)c1ccc(-c3nn[nH]n3)cc1S2(=O)=O
InChIInChI=1S/C15H10N4O4S/c1-23-9-3-5-12-11(7-9)14(20)10-4-2-8(15-16-18-19-17-15)6-13(10)24(12,21)22/h2-7H,1H3,(H,16,17,18,19)
InChIKeyGSIKMQZCGFRNAZ-UHFFFAOYSA-N
XLogP1.25
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 19865548
CID 19865584
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CID 20317758
CID 20317758
CID 70372233
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CID 70624142
CID 70624142
CID 173391525
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CID 10571813
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CID 10643727
CID 10643727

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The IUPAC name of 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one (CID 10545224) is 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one.
What is the SMILES notation for 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The canonical SMILES for 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one is COc1ccc2c(c1)C(=O)c1ccc(-c3nn[nH]n3)cc1S2(=O)=O.
What is the InChIKey of 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
The InChIKey is GSIKMQZCGFRNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4S/c1-23-9-3-5-12-11(7-9)14(20)10-4-2-8(15-16-18-19-17-15)6-13(10)24(12,21)22/h2-7H,1H3,(H,16,17,18,19).
What are the key properties of 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one?
2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one has a molecular weight of 342.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-10,10-dioxo-6-(2H-tetrazol-5-yl)thioxanthen-9-one is sourced from PubChem (CID 10545224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).