ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C20H17F3N2O4S — CID 4198304

IUPACethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H17F3N2O4S/c1-3-29-17(26)11-25-15-8-7-14(28-2)10-16(15)30-19(25)24-18(27)12-5-4-6-13(9-12)20(21,22)23/h4-10H,3,11H2,1-2H3/b24-19-
InChIKeyXROOQJWHFRQGFC-CLCOLTQESA-N
MW438.43 g/mol
LogP4.03
Rot. Bonds5

About ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4198304) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4198304
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Nameethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H17F3N2O4S/c1-3-29-17(26)11-25-15-8-7-14(28-2)10-16(15)30-19(25)24-18(27)12-5-4-6-13(9-12)20(21,22)23/h4-10H,3,11H2,1-2H3/b24-19-
InChIKeyXROOQJWHFRQGFC-CLCOLTQESA-N
XLogP4.03
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461757
ethyl 2-[2-(3-ethylsulfonylbenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 42524516
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 4281720
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
ethyl 2-(2-acetylimino-6-methoxy-1,3-benzothiazol-3-yl)acetate
CID 4152859
ethyl 2-[2-(3-methoxybenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 40697718
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 43984480
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16851591
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
ethyl 2-[5,6-dimethoxy-2-[4-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43979522
methyl 3-(2-ethoxy-2-oxoethyl)-2-(3-methylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4654101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 4198304) is ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2cc(OC)ccc21.
What is the InChIKey of ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is XROOQJWHFRQGFC-CLCOLTQESA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-3-29-17(26)11-25-15-8-7-14(28-2)10-16(15)30-19(25)24-18(27)12-5-4-6-13(9-12)20(21,22)23/h4-10H,3,11H2,1-2H3/b24-19-.
What are the key properties of ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 438.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4198304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).