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

C17H11F3N2O3S — CID 4133676

IUPACmethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C17H11F3N2O3S/c1-25-15(24)10-5-6-12-13(8-10)26-16(21-12)22-14(23)9-3-2-4-11(7-9)17(18,19)20/h2-8H,1H3,(H,21,22,23)
InChIKeyHBNMRZFBTVFUGX-UHFFFAOYSA-N
MW380.35 g/mol
LogP4.35
Rot. Bonds3

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

methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4133676) has the molecular formula C17H11F3N2O3S and a molecular weight of 380.35 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID4133676
Molecular FormulaC17H11F3N2O3S
Molecular Weight380.35 g/mol
Exact Mass380.04
IUPAC Namemethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C17H11F3N2O3S/c1-25-15(24)10-5-6-12-13(8-10)26-16(21-12)22-14(23)9-3-2-4-11(7-9)17(18,19)20/h2-8H,1H3,(H,21,22,23)
InChIKeyHBNMRZFBTVFUGX-UHFFFAOYSA-N
XLogP4.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 4133676) is methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is HBNMRZFBTVFUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3S/c1-25-15(24)10-5-6-12-13(8-10)26-16(21-12)22-14(23)9-3-2-4-11(7-9)17(18,19)20/h2-8H,1H3,(H,21,22,23).
What are the key properties of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4133676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).