ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C19H14F3N3O5S — CID 16851591

IUPACethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14F3N3O5S/c1-2-30-16(26)10-24-14-9-13(25(28)29)6-7-15(14)31-18(24)23-17(27)11-4-3-5-12(8-11)19(20,21)22/h3-9H,2,10H2,1H3/b23-18-
InChIKeyFCUPJSBPWJWSEL-NKFKGCMQSA-N
MW453.40 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851591) has the molecular formula C19H14F3N3O5S and a molecular weight of 453.40 g/mol. Its IUPAC name is ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID16851591
Molecular FormulaC19H14F3N3O5S
Molecular Weight453.40 g/mol
Exact Mass453.06
IUPAC Nameethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H14F3N3O5S/c1-2-30-16(26)10-24-14-9-13(25(28)29)6-7-15(14)31-18(24)23-17(27)11-4-3-5-12(8-11)19(20,21)22/h3-9H,2,10H2,1H3/b23-18-
InChIKeyFCUPJSBPWJWSEL-NKFKGCMQSA-N
XLogP3.93
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851554
ethyl 2-[2-(3,4-dimethylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851593
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
ethyl 2-[6-methoxy-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4198304
ethyl 2-[2-(4-ethylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851664
ethyl 2-[2-[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851697
ethyl 2-[5-nitro-2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851582
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
ethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851586
ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851576
methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 16851591) is ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-nitro-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)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is FCUPJSBPWJWSEL-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H14F3N3O5S/c1-2-30-16(26)10-24-14-9-13(25(28)29)6-7-15(14)31-18(24)23-17(27)11-4-3-5-12(8-11)19(20,21)22/h3-9H,2,10H2,1H3/b23-18-.
What are the key properties of ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 453.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-nitro-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).