S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate

C13H16N2O3S2 — CID 16949065

IUPACS-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16N2O3S2/c1-7(16)19-6-10(18)15-12-14-8-4-13(2,3)5-9(17)11(8)20-12/h4-6H2,1-3H3,(H,14,15,18)
InChIKeyRENFEPMOQVJOBM-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.52
Rot. Bonds3

About S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate

S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate (PubChem CID 16949065) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
PubChem CID16949065
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameS-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H16N2O3S2/c1-7(16)19-6-10(18)15-12-14-8-4-13(2,3)5-9(17)11(8)20-12/h4-6H2,1-3H3,(H,14,15,18)
InChIKeyRENFEPMOQVJOBM-UHFFFAOYSA-N
XLogP2.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 2888597
3-(benzimidazol-1-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 60573642
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254572
(2R)-2-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 92660282
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 3206740
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
CID 60511620
(2R)-2-amino-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 119264371
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 2055840
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145751
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 41107534

Frequently Asked Questions

What is the IUPAC name of S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate (CID 16949065) is S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
The InChIKey is RENFEPMOQVJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-7(16)19-6-10(18)15-12-14-8-4-13(2,3)5-9(17)11(8)20-12/h4-6H2,1-3H3,(H,14,15,18).
What are the key properties of S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate?
S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate has a molecular weight of 312.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 16949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).