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

C13H15N3O3S — CID 115947511

IUPAC5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2nc3c(s2)CCCC3)C1=O
InChIInChI=1S/C13H15N3O3S/c1-13(2)9(17)15-11(19)16(10(13)18)12-14-7-5-3-4-6-8(7)20-12/h3-6H2,1-2H3,(H,15,17,19)
InChIKeyBJJZQQKCESCOMK-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.63
Rot. Bonds1

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

5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 115947511) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
PubChem CID115947511
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(c2nc3c(s2)CCCC3)C1=O
InChIInChI=1S/C13H15N3O3S/c1-13(2)9(17)15-11(19)16(10(13)18)12-14-7-5-3-4-6-8(7)20-12/h3-6H2,1-2H3,(H,15,17,19)
InChIKeyBJJZQQKCESCOMK-UHFFFAOYSA-N
XLogP1.63
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.63
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

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione
CID 112597902
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-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167572
1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2,5-dione
CID 61349400
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
2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperazin-1-yl]acetic acid
CID 82167561
5-methyl-3-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940939
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
2-(3,6-dichloro-1H-pyridazin-2-yl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 175863191
2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167562

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione (CID 115947511) is 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(c2nc3c(s2)CCCC3)C1=O.
What is the InChIKey of 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BJJZQQKCESCOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-13(2)9(17)15-11(19)16(10(13)18)12-14-7-5-3-4-6-8(7)20-12/h3-6H2,1-2H3,(H,15,17,19).
What are the key properties of 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione?
5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 293.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 115947511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).