1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H19N3O2S2 — CID 20589079

IUPAC1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C2Sc3ccccc3N2C)C(=O)N(CC)C1=S
InChIInChI=1S/C16H19N3O2S2/c1-4-18-13(20)12(14(21)19(5-2)16(18)22)15-17(3)10-8-6-7-9-11(10)23-15/h6-9,12,15H,4-5H2,1-3H3
InChIKeyVUOBKNIPKHWNJC-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.17
Rot. Bonds3

About 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 20589079) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID20589079
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C2Sc3ccccc3N2C)C(=O)N(CC)C1=S
InChIInChI=1S/C16H19N3O2S2/c1-4-18-13(20)12(14(21)19(5-2)16(18)22)15-17(3)10-8-6-7-9-11(10)23-15/h6-9,12,15H,4-5H2,1-3H3
InChIKeyVUOBKNIPKHWNJC-UHFFFAOYSA-N
XLogP2.17
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 20589079) is 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(C2Sc3ccccc3N2C)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VUOBKNIPKHWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-4-18-13(20)12(14(21)19(5-2)16(18)22)15-17(3)10-8-6-7-9-11(10)23-15/h6-9,12,15H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 349.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(3-methyl-2H-1,3-benzothiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 20589079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).