2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide

C21H15FN4OS3 — CID 55382582

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1c(-c2ccc(F)cc2)nc2sccn12
InChIInChI=1S/C21H15FN4OS3/c22-14-7-5-13(6-8-14)19-20(26-9-10-29-21(26)25-19)24-17(27)11-28-12-18-23-15-3-1-2-4-16(15)30-18/h1-10H,11-12H2,(H,24,27)
InChIKeyHKVZHCQXBCNGGJ-UHFFFAOYSA-N
MW454.58 g/mol
LogP5.68
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide (PubChem CID 55382582) has the molecular formula C21H15FN4OS3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide
PubChem CID55382582
Molecular FormulaC21H15FN4OS3
Molecular Weight454.58 g/mol
Exact Mass454.04
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1c(-c2ccc(F)cc2)nc2sccn12
InChIInChI=1S/C21H15FN4OS3/c22-14-7-5-13(6-8-14)19-20(26-9-10-29-21(26)25-19)24-17(27)11-28-12-18-23-15-3-1-2-4-16(15)30-18/h1-10H,11-12H2,(H,24,27)
InChIKeyHKVZHCQXBCNGGJ-UHFFFAOYSA-N
XLogP5.68
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide (CID 55382582) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide is O=C(CSCc1nc2ccccc2s1)Nc1c(-c2ccc(F)cc2)nc2sccn12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide?
The InChIKey is HKVZHCQXBCNGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4OS3/c22-14-7-5-13(6-8-14)19-20(26-9-10-29-21(26)25-19)24-17(27)11-28-12-18-23-15-3-1-2-4-16(15)30-18/h1-10H,11-12H2,(H,24,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide has a molecular weight of 454.58 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetamide is sourced from PubChem (CID 55382582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).