3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one

C23H19N3O2S — CID 171356699

IUPAC3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one
SMILESCc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2Cc1nccs1
InChIInChI=1S/C23H19N3O2S/c1-15-6-8-19-18(12-15)25-21(26(19)13-22-24-10-11-29-22)9-7-16-14-28-20-5-3-2-4-17(20)23(16)27/h2-6,8,10-12,14H,7,9,13H2,1H3
InChIKeyRRKHDAGXMCWGFS-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.74
Rot. Bonds5

About 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one

3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one (PubChem CID 171356699) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one.

Molecular Properties

Compound Name3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one
PubChem CID171356699
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one
SMILESCc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2Cc1nccs1
InChIInChI=1S/C23H19N3O2S/c1-15-6-8-19-18(12-15)25-21(26(19)13-22-24-10-11-29-22)9-7-16-14-28-20-5-3-2-4-17(20)23(16)27/h2-6,8,10-12,14H,7,9,13H2,1H3
InChIKeyRRKHDAGXMCWGFS-UHFFFAOYSA-N
XLogP4.74
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one?
The IUPAC name of 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one (CID 171356699) is 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one.
What is the SMILES notation for 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one?
The canonical SMILES for 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one is Cc1ccc2c(c1)nc(CCc1coc3ccccc3c1=O)n2Cc1nccs1.
What is the InChIKey of 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one?
The InChIKey is RRKHDAGXMCWGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-15-6-8-19-18(12-15)25-21(26(19)13-22-24-10-11-29-22)9-7-16-14-28-20-5-3-2-4-17(20)23(16)27/h2-6,8,10-12,14H,7,9,13H2,1H3.
What are the key properties of 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one?
3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one has a molecular weight of 401.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-methyl-1-(1,3-thiazol-2-ylmethyl)benzimidazol-2-yl]ethyl]chromen-4-one is sourced from PubChem (CID 171356699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).