ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C20H19FN2O4S — CID 4113943

IUPACethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CCOC
InChIInChI=1S/C20H19FN2O4S/c1-3-27-19(25)13-8-9-16-17(12-13)28-20(23(16)10-11-26-2)22-18(24)14-6-4-5-7-15(14)21/h4-9,12H,3,10-11H2,1-2H3/b22-20-
InChIKeyHDUONTMJSZNHIW-XDOYNYLZSA-N
MW402.45 g/mol
LogP3.41
Rot. Bonds6

About ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4113943) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID4113943
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Nameethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CCOC
InChIInChI=1S/C20H19FN2O4S/c1-3-27-19(25)13-8-9-16-17(12-13)28-20(23(16)10-11-26-2)22-18(24)14-6-4-5-7-15(14)21/h4-9,12H,3,10-11H2,1-2H3/b22-20-
InChIKeyHDUONTMJSZNHIW-XDOYNYLZSA-N
XLogP3.41
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 3433690
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3648697
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4113944
ethyl 3-(2-methoxyethyl)-2-(3-methyl-1,2-oxazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 16880013
ethyl 3-(2-methoxyethyl)-2-(1,2-oxazole-5-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 25318454
ethyl 2-(4-ethylsulfanylbenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 41005163
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531
ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937301
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4113943) is ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1F)n2CCOC.
What is the InChIKey of ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is HDUONTMJSZNHIW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-3-27-19(25)13-8-9-16-17(12-13)28-20(23(16)10-11-26-2)22-18(24)14-6-4-5-7-15(14)21/h4-9,12H,3,10-11H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).