4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H16FN3O2S2 — CID 24575899

IUPAC4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H16FN3O2S2/c1-28-12-15-19-16(23)3-2-4-18(19)30-20(15)21(27)24-14-7-5-13(6-8-14)17-11-26-9-10-29-22(26)25-17/h2-11H,12H2,1H3,(H,24,27)
InChIKeyKKFIJQXSDPPKIX-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.82
Rot. Bonds5

About 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 24575899) has the molecular formula C22H16FN3O2S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID24575899
Molecular FormulaC22H16FN3O2S2
Molecular Weight437.52 g/mol
Exact Mass437.07
IUPAC Name4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H16FN3O2S2/c1-28-12-15-19-16(23)3-2-4-18(19)30-20(15)21(27)24-14-7-5-13(6-8-14)17-11-26-9-10-29-22(26)25-17/h2-11H,12H2,1H3,(H,24,27)
InChIKeyKKFIJQXSDPPKIX-UHFFFAOYSA-N
XLogP5.82
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 24575899) is 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KKFIJQXSDPPKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S2/c1-28-12-15-19-16(23)3-2-4-18(19)30-20(15)21(27)24-14-7-5-13(6-8-14)17-11-26-9-10-29-22(26)25-17/h2-11H,12H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).