methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate

C20H17FN2O5S — CID 4673497

IUPACmethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17FN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-
InChIKeyWXBXKVVHYMDEFD-XDOYNYLZSA-N
MW416.43 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4673497) has the molecular formula C20H17FN2O5S and a molecular weight of 416.43 g/mol. Its IUPAC name is methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID4673497
Molecular FormulaC20H17FN2O5S
Molecular Weight416.43 g/mol
Exact Mass416.08
IUPAC Namemethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H17FN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-
InChIKeyWXBXKVVHYMDEFD-XDOYNYLZSA-N
XLogP2.93
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
methyl 3-(2-ethoxy-2-oxoethyl)-2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044560
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101
ethyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121044545
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940881
methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 4142753
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 4673497) is methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is WXBXKVVHYMDEFD-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17FN2O5S/c1-3-28-17(24)11-23-15-9-6-13(19(26)27-2)10-16(15)29-20(23)22-18(25)12-4-7-14(21)8-5-12/h4-10H,3,11H2,1-2H3/b22-20-.
What are the key properties of methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4673497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).