methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate

C15H11F3N2O3S2 — CID 156790467

IUPACmethyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(s2)CC(C(F)(F)F)C=C3)s1
InChIInChI=1S/C15H11F3N2O3S2/c1-23-13(22)10-5-4-9(24-10)12(21)20-14-19-8-3-2-7(15(16,17)18)6-11(8)25-14/h2-5,7H,6H2,1H3,(H,19,20,21)
InChIKeyCFZQULQWQZLJPI-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.99
Rot. Bonds3

About methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 156790467) has the molecular formula C15H11F3N2O3S2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
PubChem CID156790467
Molecular FormulaC15H11F3N2O3S2
Molecular Weight388.39 g/mol
Exact Mass388.02
IUPAC Namemethyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3c(s2)CC(C(F)(F)F)C=C3)s1
InChIInChI=1S/C15H11F3N2O3S2/c1-23-13(22)10-5-4-9(24-10)12(21)20-14-19-8-3-2-7(15(16,17)18)6-11(8)25-14/h2-5,7H,6H2,1H3,(H,19,20,21)
InChIKeyCFZQULQWQZLJPI-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate (CID 156790467) is methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CC(C(F)(F)F)C=C3)s1.
What is the InChIKey of methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is CFZQULQWQZLJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S2/c1-23-13(22)10-5-4-9(24-10)12(21)20-14-19-8-3-2-7(15(16,17)18)6-11(8)25-14/h2-5,7H,6H2,1H3,(H,19,20,21).
What are the key properties of methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[6-(trifluoromethyl)-6,7-dihydro-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 156790467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).