ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C16H16N2O4S2 — CID 3100036

IUPACethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O
InChIInChI=1S/C16H16N2O4S2/c1-4-22-15(21)13-14(17(10(2)19)11(3)20)18(16(23)24-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyXNEXLEGCYIIAHF-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 3100036) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID3100036
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Nameethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O
InChIInChI=1S/C16H16N2O4S2/c1-4-22-15(21)13-14(17(10(2)19)11(3)20)18(16(23)24-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
InChIKeyXNEXLEGCYIIAHF-UHFFFAOYSA-N
XLogP3.34
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 3100036) is ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccccc2)c1N(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is XNEXLEGCYIIAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-4-22-15(21)13-14(17(10(2)19)11(3)20)18(16(23)24-13)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diacetylamino)-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3100036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).