N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C16H15F3N2OS2 — CID 136555376

IUPACN-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCNC(=O)C1CCCc2sc(C=Cc3csc(C(F)(F)F)c3)nc21
InChIInChI=1S/C16H15F3N2OS2/c1-20-15(22)10-3-2-4-11-14(10)21-13(24-11)6-5-9-7-12(23-8-9)16(17,18)19/h5-8,10H,2-4H2,1H3,(H,20,22)
InChIKeyPDFZYFJHLCJHPR-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.56
Rot. Bonds3

About N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 136555376) has the molecular formula C16H15F3N2OS2 and a molecular weight of 372.44 g/mol. Its IUPAC name is N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID136555376
Molecular FormulaC16H15F3N2OS2
Molecular Weight372.44 g/mol
Exact Mass372.06
IUPAC NameN-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCNC(=O)C1CCCc2sc(C=Cc3csc(C(F)(F)F)c3)nc21
InChIInChI=1S/C16H15F3N2OS2/c1-20-15(22)10-3-2-4-11-14(10)21-13(24-11)6-5-9-7-12(23-8-9)16(17,18)19/h5-8,10H,2-4H2,1H3,(H,20,22)
InChIKeyPDFZYFJHLCJHPR-UHFFFAOYSA-N
XLogP4.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 136555376) is N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CNC(=O)C1CCCc2sc(C=Cc3csc(C(F)(F)F)c3)nc21.
What is the InChIKey of N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is PDFZYFJHLCJHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS2/c1-20-15(22)10-3-2-4-11-14(10)21-13(24-11)6-5-9-7-12(23-8-9)16(17,18)19/h5-8,10H,2-4H2,1H3,(H,20,22).
What are the key properties of N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 372.44 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[2-[5-(trifluoromethyl)thiophen-3-yl]ethenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 136555376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).