ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C18H13F3N2O3S — CID 4093561

IUPACethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C18H13F3N2O3S/c1-2-26-16(25)11-6-7-13-14(9-11)27-17(22-13)23-15(24)10-4-3-5-12(8-10)18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24)
InChIKeyNAXVSFYNTVOQJD-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.74
Rot. Bonds4

About ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4093561) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4093561
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Nameethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C18H13F3N2O3S/c1-2-26-16(25)11-6-7-13-14(9-11)27-17(22-13)23-15(24)10-4-3-5-12(8-10)18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24)
InChIKeyNAXVSFYNTVOQJD-UHFFFAOYSA-N
XLogP4.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 4093561) is ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is NAXVSFYNTVOQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-2-26-16(25)11-6-7-13-14(9-11)27-17(22-13)23-15(24)10-4-3-5-12(8-10)18(19,20)21/h3-9H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 394.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4093561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).