ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate

C22H23FN2O5S — CID 43937301

IUPACethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H23FN2O5S/c1-3-28-12-11-25-17-10-9-15(21(27)29-4-2)13-19(17)31-22(25)24-20(26)14-30-18-8-6-5-7-16(18)23/h5-10,13H,3-4,11-12,14H2,1-2H3/b24-22-
InChIKeyUZSPCQPYIOUNMV-GYHWCHFESA-N
MW446.50 g/mol
LogP3.56
Rot. Bonds9

About ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43937301) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID43937301
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Nameethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C(=O)OCC)ccc21
InChIInChI=1S/C22H23FN2O5S/c1-3-28-12-11-25-17-10-9-15(21(27)29-4-2)13-19(17)31-22(25)24-20(26)14-30-18-8-6-5-7-16(18)23/h5-10,13H,3-4,11-12,14H2,1-2H3/b24-22-
InChIKeyUZSPCQPYIOUNMV-GYHWCHFESA-N
XLogP3.56
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3265072
methyl 2-[2-(2-fluorophenoxy)acetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939751
ethyl 2-(2,2-diphenylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3275298
ethyl 2-(2-acetylsulfonylacetyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3250975
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
ethyl 3-(2-ethoxyethyl)-2-(2-phenylquinoline-4-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 5152643
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
ethyl 2-[2-(4-chlorophenoxy)acetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4125569
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-phenylacetamide
CID 4109963
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 3437777
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate (CID 43937301) is ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)COc2ccccc2F)sc2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is UZSPCQPYIOUNMV-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-3-28-12-11-25-17-10-9-15(21(27)29-4-2)13-19(17)31-22(25)24-20(26)14-30-18-8-6-5-7-16(18)23/h5-10,13H,3-4,11-12,14H2,1-2H3/b24-22-.
What are the key properties of ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxyethyl)-2-[2-(2-fluorophenoxy)acetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43937301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).