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

C15H17N3O2S2 — CID 58971888

IUPAC5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C2Nc3ccccc3S2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H17N3O2S2/c1-3-17-13(19)11(14(20)18(4-2)15(17)21)12-16-9-7-5-6-8-10(9)22-12/h5-8,11-12,16H,3-4H2,1-2H3
InChIKeyHVJRFGQWVZLCNO-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.14
Rot. Bonds3

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

5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 58971888) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID58971888
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C2Nc3ccccc3S2)C(=O)N(CC)C1=S
InChIInChI=1S/C15H17N3O2S2/c1-3-17-13(19)11(14(20)18(4-2)15(17)21)12-16-9-7-5-6-8-10(9)22-12/h5-8,11-12,16H,3-4H2,1-2H3
InChIKeyHVJRFGQWVZLCNO-UHFFFAOYSA-N
XLogP2.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 58971888) is 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(C2Nc3ccccc3S2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HVJRFGQWVZLCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-3-17-13(19)11(14(20)18(4-2)15(17)21)12-16-9-7-5-6-8-10(9)22-12/h5-8,11-12,16H,3-4H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 335.45 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,3-benzothiazol-2-yl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58971888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).