methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate

C17H11FN2O2S2 — CID 43968410

IUPACmethyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1Nc1nc2c(F)cccc2s1
InChIInChI=1S/C17H11FN2O2S2/c1-22-16(21)15-13(9-5-2-3-7-11(9)23-15)19-17-20-14-10(18)6-4-8-12(14)24-17/h2-8H,1H3,(H,19,20)
InChIKeyGWWKKHVQPQAELH-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.18
Rot. Bonds3

About methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate

methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 43968410) has the molecular formula C17H11FN2O2S2 and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate
PubChem CID43968410
Molecular FormulaC17H11FN2O2S2
Molecular Weight358.42 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1Nc1nc2c(F)cccc2s1
InChIInChI=1S/C17H11FN2O2S2/c1-22-16(21)15-13(9-5-2-3-7-11(9)23-15)19-17-20-14-10(18)6-4-8-12(14)24-17/h2-8H,1H3,(H,19,20)
InChIKeyGWWKKHVQPQAELH-UHFFFAOYSA-N
XLogP5.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate (CID 43968410) is methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1Nc1nc2c(F)cccc2s1.
What is the InChIKey of methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GWWKKHVQPQAELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O2S2/c1-22-16(21)15-13(9-5-2-3-7-11(9)23-15)19-17-20-14-10(18)6-4-8-12(14)24-17/h2-8H,1H3,(H,19,20).
What are the key properties of methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluoro-1,3-benzothiazol-2-yl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 43968410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).