1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

C16H16N6O2S — CID 72869702

IUPAC1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
SMILESCc1nc(CN2C(=O)CN(C)C2=O)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C16H16N6O2S/c1-9-17-14(7-21-15(23)8-20(3)16(21)24)22(19-9)11-4-5-12-13(6-11)25-10(2)18-12/h4-6H,7-8H2,1-3H3
InChIKeyRPDLNCVAKGLIGK-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.89
Rot. Bonds3

About 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione

1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (PubChem CID 72869702) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
PubChem CID72869702
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
SMILESCc1nc(CN2C(=O)CN(C)C2=O)n(-c2ccc3nc(C)sc3c2)n1
InChIInChI=1S/C16H16N6O2S/c1-9-17-14(7-21-15(23)8-20(3)16(21)24)22(19-9)11-4-5-12-13(6-11)25-10(2)18-12/h4-6H,7-8H2,1-3H3
InChIKeyRPDLNCVAKGLIGK-UHFFFAOYSA-N
XLogP1.89
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione (CID 72869702) is 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is Cc1nc(CN2C(=O)CN(C)C2=O)n(-c2ccc3nc(C)sc3c2)n1.
What is the InChIKey of 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
The InChIKey is RPDLNCVAKGLIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-9-17-14(7-21-15(23)8-20(3)16(21)24)22(19-9)11-4-5-12-13(6-11)25-10(2)18-12/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione?
1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione has a molecular weight of 356.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 72869702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).