ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

C19H16ClFN2O3S — CID 43941097

IUPACethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)ccc21
InChIInChI=1S/C19H16ClFN2O3S/c1-3-26-17(24)10-23-15-7-4-11(2)8-16(15)27-19(23)22-18(25)13-6-5-12(21)9-14(13)20/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyAXIWCIPXCKHBHK-QOCHGBHMSA-N
MW406.87 g/mol
LogP4.11
Rot. Bonds4

About ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941097) has the molecular formula C19H16ClFN2O3S and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43941097
Molecular FormulaC19H16ClFN2O3S
Molecular Weight406.87 g/mol
Exact Mass406.06
IUPAC Nameethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)ccc21
InChIInChI=1S/C19H16ClFN2O3S/c1-3-26-17(24)10-23-15-7-4-11(2)8-16(15)27-19(23)22-18(25)13-6-5-12(21)9-14(13)20/h4-9H,3,10H2,1-2H3/b22-19-
InChIKeyAXIWCIPXCKHBHK-QOCHGBHMSA-N
XLogP4.11
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-(2,5-dichlorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3307311
ethyl 2-(2-chloro-4-fluorobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 43940881
ethyl 2-[6-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5102954
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 5178060
ethyl 2-[2-(2-bromobenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5081653
ethyl 2-[2-(2,5-dimethoxybenzoyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16848985
ethyl 2-[2-(5-chloro-2-nitrobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4997257
ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997398
ethyl 2-[6-fluoro-2-(2-phenoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5175804
ethyl 2-[2-(2,4-dichlorobenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41092076
ethyl 2-[6-fluoro-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4198303
ethyl 2-[6-fluoro-2-(3-methoxynaphthalene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3603809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate (CID 43941097) is ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(F)cc2Cl)sc2cc(C)ccc21.
What is the InChIKey of ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AXIWCIPXCKHBHK-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H16ClFN2O3S/c1-3-26-17(24)10-23-15-7-4-11(2)8-16(15)27-19(23)22-18(25)13-6-5-12(21)9-14(13)20/h4-9H,3,10H2,1-2H3/b22-19-.
What are the key properties of ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 406.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chloro-4-fluorobenzoyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).