1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione

C11H11N3O3S — CID 112597902

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2nc3c(s2)CCCC3)C(=O)N1
InChIInChI=1S/C11H11N3O3S/c15-8-5-9(16)14(10(17)13-8)11-12-6-3-1-2-4-7(6)18-11/h1-5H2,(H,13,15,17)
InChIKeyKMKAMZHMKCIZIG-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.99
Rot. Bonds1

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 112597902) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
PubChem CID112597902
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(c2nc3c(s2)CCCC3)C(=O)N1
InChIInChI=1S/C11H11N3O3S/c15-8-5-9(16)14(10(17)13-8)11-12-6-3-1-2-4-7(6)18-11/h1-5H2,(H,13,15,17)
InChIKeyKMKAMZHMKCIZIG-UHFFFAOYSA-N
XLogP0.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
CID 115947511
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinan-2-one
CID 115371059
6-chloro-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyrimidine-2,4-dione
CID 113404599
3-(2,4-dioxo-1,3-diazinan-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 73344601
3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167572
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502966
2-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 92548275
1-[1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945517
1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2,5-dione
CID 61349400
2-[(4,6-dioxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4263721
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione (CID 112597902) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(c2nc3c(s2)CCCC3)C(=O)N1.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KMKAMZHMKCIZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c15-8-5-9(16)14(10(17)13-8)11-12-6-3-1-2-4-7(6)18-11/h1-5H2,(H,13,15,17).
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 265.29 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112597902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).