ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate

C16H17NO3S3 — CID 2743916

IUPACethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C16H17NO3S3/c1-2-19-15(18)13-10-23-14(17-13)9-20-12-5-3-11(4-6-12)16-21-7-8-22-16/h3-6,10,16H,2,7-9H2,1H3
InChIKeyGMOWZTGIUWXBSA-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 2743916) has the molecular formula C16H17NO3S3 and a molecular weight of 367.52 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
PubChem CID2743916
Molecular FormulaC16H17NO3S3
Molecular Weight367.52 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1
InChIInChI=1S/C16H17NO3S3/c1-2-19-15(18)13-10-23-14(17-13)9-20-12-5-3-11(4-6-12)16-21-7-8-22-16/h3-6,10,16H,2,7-9H2,1H3
InChIKeyGMOWZTGIUWXBSA-UHFFFAOYSA-N
XLogP4.38
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-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 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate (CID 2743916) is ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(COc2ccc(C3SCCS3)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is GMOWZTGIUWXBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S3/c1-2-19-15(18)13-10-23-14(17-13)9-20-12-5-3-11(4-6-12)16-21-7-8-22-16/h3-6,10,16H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 367.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2743916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).