1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione

C17H19N3O4S — CID 13454419

IUPAC1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C2CCCCC2)C3)C1=O
InChIInChI=1S/C17H19N3O4S/c1-19-14(22)15(23)20(17(19)24)16-18-11-7-10(8-12(21)13(11)25-16)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3
InChIKeyICOVHLKPYQCVDN-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.39
Rot. Bonds2

About 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione

1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione (PubChem CID 13454419) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione
PubChem CID13454419
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione
SMILESCN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C2CCCCC2)C3)C1=O
InChIInChI=1S/C17H19N3O4S/c1-19-14(22)15(23)20(17(19)24)16-18-11-7-10(8-12(21)13(11)25-16)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3
InChIKeyICOVHLKPYQCVDN-UHFFFAOYSA-N
XLogP2.39
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?
The IUPAC name of 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione (CID 13454419) is 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione is CN1C(=O)C(=O)N(c2nc3c(s2)C(=O)CC(C2CCCCC2)C3)C1=O.
What is the InChIKey of 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?
The InChIKey is ICOVHLKPYQCVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-19-14(22)15(23)20(17(19)24)16-18-11-7-10(8-12(21)13(11)25-16)9-5-3-2-4-6-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione?
1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione has a molecular weight of 361.42 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl)-3-methylimidazolidine-2,4,5-trione is sourced from PubChem (CID 13454419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).