ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

C20H19ClN2O4S — CID 16912332

IUPACethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-19(25)12-23-16-9-8-15(26-2)11-17(16)28-20(23)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3/b22-20-
InChIKeyAUUYDPUPCDZDPV-XDOYNYLZSA-N
MW418.90 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 16912332) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
PubChem CID16912332
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-19(25)12-23-16-9-8-15(26-2)11-17(16)28-20(23)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3/b22-20-
InChIKeyAUUYDPUPCDZDPV-XDOYNYLZSA-N
XLogP3.60
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-chloro-2-[2-(4-fluorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42524804
ethyl 2-[6-chloro-2-[2-(4-ethylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42522944
methyl 2-[6-chloro-2-[2-(4-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16912314
ethyl 2-[6-[2-(4-chlorophenyl)acetyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 16912371
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40996729
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
ethyl 2-[6-ethyl-2-[2-(4-methoxy-3-methylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16848408
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40700414
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate (CID 16912332) is ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cc2ccc(Cl)cc2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AUUYDPUPCDZDPV-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-27-19(25)12-23-16-9-8-15(26-2)11-17(16)28-20(23)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,3,10,12H2,1-2H3/b22-20-.
What are the key properties of ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 418.90 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16912332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).