methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C20H16F2N2O5S — CID 4142753

IUPACmethyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-17-14(22)8-13(21)9-15(17)30-20(24)23-18(26)11-4-6-12(7-5-11)19(27)28-2/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyXWHZZAZORUSZMS-ATJXCDBQSA-N
MW434.42 g/mol
LogP3.07
Rot. Bonds5

About methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 4142753) has the molecular formula C20H16F2N2O5S and a molecular weight of 434.42 g/mol. Its IUPAC name is methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID4142753
Molecular FormulaC20H16F2N2O5S
Molecular Weight434.42 g/mol
Exact Mass434.07
IUPAC Namemethyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)cc(F)c21
InChIInChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-17-14(22)8-13(21)9-15(17)30-20(24)23-18(26)11-4-6-12(7-5-11)19(27)28-2/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyXWHZZAZORUSZMS-ATJXCDBQSA-N
XLogP3.07
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41166262
ethyl 2-[4,6-difluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4518504
ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4126300
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228
ethyl 2-[4,6-difluoro-2-(furan-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 4651625
methyl 2-[4,6-difluoro-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952242
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4133478
ethyl 2-[4,6-difluoro-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4601448
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 4142753) is methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(F)cc(F)c21.
What is the InChIKey of methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is XWHZZAZORUSZMS-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16F2N2O5S/c1-3-29-16(25)10-24-17-14(22)8-13(21)9-15(17)30-20(24)23-18(26)11-4-6-12(7-5-11)19(27)28-2/h4-9H,3,10H2,1-2H3/b23-20-.
What are the key properties of methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 434.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-ethoxy-2-oxoethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 4142753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).