2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid

C16H22N2O2S — CID 43464887

IUPAC2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid
SMILESCCC(C)(C)C1CCc2nc3scc(CC(=O)O)n3c2C1
InChIInChI=1S/C16H22N2O2S/c1-4-16(2,3)10-5-6-12-13(7-10)18-11(8-14(19)20)9-21-15(18)17-12/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyOABGNRMOKVLLFD-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.56
Rot. Bonds4

About 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid

2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid (PubChem CID 43464887) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid
PubChem CID43464887
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid
SMILESCCC(C)(C)C1CCc2nc3scc(CC(=O)O)n3c2C1
InChIInChI=1S/C16H22N2O2S/c1-4-16(2,3)10-5-6-12-13(7-10)18-11(8-14(19)20)9-21-15(18)17-12/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKeyOABGNRMOKVLLFD-UHFFFAOYSA-N
XLogP3.56
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid (CID 43464887) is 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid is CCC(C)(C)C1CCc2nc3scc(CC(=O)O)n3c2C1.
What is the InChIKey of 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid?
The InChIKey is OABGNRMOKVLLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-4-16(2,3)10-5-6-12-13(7-10)18-11(8-14(19)20)9-21-15(18)17-12/h9-10H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid?
2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid has a molecular weight of 306.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 43464887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).