2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C18H12N4O4S — CID 3079460

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1
InChIInChI=1S/C18H12N4O4S/c1-10-2-5-12(6-3-10)21-16(23)19-17-22(18(21)24)20-15(27-17)11-4-7-13-14(8-11)26-9-25-13/h2-8H,9H2,1H3
InChIKeyLLBCMZJNTHQLRU-UHFFFAOYSA-N
MW380.39 g/mol
LogP2.01
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079460) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079460
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESCc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1
InChIInChI=1S/C18H12N4O4S/c1-10-2-5-12(6-3-10)21-16(23)19-17-22(18(21)24)20-15(27-17)11-4-7-13-14(8-11)26-9-25-13/h2-8H,9H2,1H3
InChIKeyLLBCMZJNTHQLRU-UHFFFAOYSA-N
XLogP2.01
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-
CID 3079454
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079456
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-
CID 3079457
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-fluorophenyl)-
CID 3079458
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079459
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-methylphenyl)-
CID 3079461
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079462
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-methoxyphenyl)-
CID 3079463
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(3,5-dimethoxy-4-ethoxyphenyl)-6-(4-methoxyphenyl)-
CID 3079464
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 6-(4-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)-
CID 3079465
5H-(1,3,4)Thiadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-
CID 3079466
5H-1,3,4-Oxadiazolo(3,2-a)(1,3,5)triazine-5,7(6H)-dione, 2-(1,3-benzodioxol-5-yl)-6-phenyl-
CID 3087902

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079460) is 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is Cc1ccc(-n2c(=O)nc3sc(-c4ccc5c(c4)OCO5)nn3c2=O)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is LLBCMZJNTHQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c1-10-2-5-12(6-3-10)21-16(23)19-17-22(18(21)24)20-15(27-17)11-4-7-13-14(8-11)26-9-25-13/h2-8H,9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 380.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).