ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

C16H20N2O4S — CID 3265072

IUPACethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(C)=O)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C16H20N2O4S/c1-4-21-9-8-18-13-7-6-12(15(20)22-5-2)10-14(13)23-16(18)17-11(3)19/h6-7,10H,4-5,8-9H2,1-3H3/b17-16-
InChIKeyRVOOOGNRUDKBDL-MSUUIHNZSA-N
MW336.41 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3265072) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3265072
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(C)=O)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C16H20N2O4S/c1-4-21-9-8-18-13-7-6-12(15(20)22-5-2)10-14(13)23-16(18)17-11(3)19/h6-7,10H,4-5,8-9H2,1-3H3/b17-16-
InChIKeyRVOOOGNRUDKBDL-MSUUIHNZSA-N
XLogP2.36
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937301
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
ethyl 3-(2-ethoxyethyl)-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892379
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5152643
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
methyl 3-(2-ethoxyethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4656905
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4088237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3265072) is ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(C)=O)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is RVOOOGNRUDKBDL-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-4-21-9-8-18-13-7-6-12(15(20)22-5-2)10-14(13)23-16(18)17-11(3)19/h6-7,10H,4-5,8-9H2,1-3H3/b17-16-.
What are the key properties of ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3265072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).