ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C18H18N2O4S2 — CID 3410219

IUPACethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(OCC)ccc21
InChIInChI=1S/C18H18N2O4S2/c1-3-23-12-7-8-13-15(10-12)26-18(20(13)11-16(21)24-4-2)19-17(22)14-6-5-9-25-14/h5-10H,3-4,11H2,1-2H3/b19-18-
InChIKeyACMREGORTDNCRK-HNENSFHCSA-N
MW390.49 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3410219) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3410219
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Nameethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(OCC)ccc21
InChIInChI=1S/C18H18N2O4S2/c1-3-23-12-7-8-13-15(10-12)26-18(20(13)11-16(21)24-4-2)19-17(22)14-6-5-9-25-14/h5-10H,3-4,11H2,1-2H3/b19-18-
InChIKeyACMREGORTDNCRK-HNENSFHCSA-N
XLogP3.47
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7525017
ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3348804
ethyl 2-[2-(3,5-dinitrobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4097253
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
ethyl 2-[6-ethoxy-2-(3-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5060854
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612750
ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5228808
ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148895
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 4161916
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 3410219) is ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccs2)sc2cc(OCC)ccc21.
What is the InChIKey of ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ACMREGORTDNCRK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-23-12-7-8-13-15(10-12)26-18(20(13)11-16(21)24-4-2)19-17(22)14-6-5-9-25-14/h5-10H,3-4,11H2,1-2H3/b19-18-.
What are the key properties of ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 390.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3410219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).