ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

C22H21FN2O3S — CID 3307085

IUPACethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)ccc21
InChIInChI=1S/C22H21FN2O3S/c1-2-28-20(26)13-25-18-10-9-17(23)12-19(18)29-22(25)24-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,2-6,13H2,1H3/b24-22-
InChIKeyFDWWDNUOIHUTDG-GYHWCHFESA-N
MW412.49 g/mol
LogP4.02
Rot. Bonds4

About ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (PubChem CID 3307085) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
PubChem CID3307085
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Nameethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)ccc21
InChIInChI=1S/C22H21FN2O3S/c1-2-28-20(26)13-25-18-10-9-17(23)12-19(18)29-22(25)24-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,2-6,13H2,1H3/b24-22-
InChIKeyFDWWDNUOIHUTDG-GYHWCHFESA-N
XLogP4.02
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-[4-ethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 41204258
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[6-acetamido-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3646453
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4192612
ethyl 2-[6-fluoro-2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3472623
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-[6-fluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5175804
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate (CID 3307085) is ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc3c(c2)CCCC3)sc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FDWWDNUOIHUTDG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-2-28-20(26)13-25-18-10-9-17(23)12-19(18)29-22(25)24-21(27)16-8-7-14-5-3-4-6-15(14)11-16/h7-12H,2-6,13H2,1H3/b24-22-.
What are the key properties of ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-fluoro-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3307085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).