2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C22H15N5O3S — CID 118938099

IUPAC2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H15N5O3S/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13-14(9-10)25-31-24-13)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15,23H,1-2H3
InChIKeyZKAATZHRONYRFN-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.25
Rot. Bonds1

About 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 118938099) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID118938099
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC Name2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C22H15N5O3S/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13-14(9-10)25-31-24-13)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15,23H,1-2H3
InChIKeyZKAATZHRONYRFN-UHFFFAOYSA-N
XLogP2.25
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 118938099) is 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc3nsnc3c1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is ZKAATZHRONYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13-14(9-10)25-31-24-13)16-18(23-20)11-5-3-4-6-12(11)19(16)28/h3-9,15,23H,1-2H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 429.46 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 118938099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).