ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C20H16ClFN2O5S — CID 43940881

IUPACethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(F)cc1Cl)n2CC(=O)OC
InChIInChI=1S/C20H16ClFN2O5S/c1-3-29-19(27)11-4-7-15-16(8-11)30-20(24(15)10-17(25)28-2)23-18(26)13-6-5-12(22)9-14(13)21/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyMUPWUUORLBNBMM-ATJXCDBQSA-N
MW450.88 g/mol
LogP3.59
Rot. Bonds5

About ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 43940881) has the molecular formula C20H16ClFN2O5S and a molecular weight of 450.88 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID43940881
Molecular FormulaC20H16ClFN2O5S
Molecular Weight450.88 g/mol
Exact Mass450.05
IUPAC Nameethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(F)cc1Cl)n2CC(=O)OC
InChIInChI=1S/C20H16ClFN2O5S/c1-3-29-19(27)11-4-7-15-16(8-11)30-20(24(15)10-17(25)28-2)23-18(26)13-6-5-12(22)9-14(13)21/h4-9H,3,10H2,1-2H3/b23-20-
InChIKeyMUPWUUORLBNBMM-ATJXCDBQSA-N
XLogP3.59
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 43941097
methyl 3-(2-ethoxy-2-oxoethyl)-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4673497
ethyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121044545
ethyl 2-(4-fluorophenyl)sulfonylimino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 40892206
methyl 2-(4-chlorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4148618
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 3-ethyl-2-(4-fluorobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188249
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
methyl 2-(2,6-difluorobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3388451
methyl 2-(2,4-dimethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3495222
methyl 2-(3,4-diethoxybenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43939767
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 3551841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 43940881) is ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(F)cc1Cl)n2CC(=O)OC.
What is the InChIKey of ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is MUPWUUORLBNBMM-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16ClFN2O5S/c1-3-29-19(27)11-4-7-15-16(8-11)30-20(24(15)10-17(25)28-2)23-18(26)13-6-5-12(22)9-14(13)21/h4-9H,3,10H2,1-2H3/b23-20-.
What are the key properties of ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?
ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 450.88 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43940881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).