S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate

C19H17N3OS — CID 14997565

IUPACS-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate
SMILESCCC(=O)Sc1c(-c2ccccc2)nc2n(C)c3ccccc3n12
InChIInChI=1S/C19H17N3OS/c1-3-16(23)24-18-17(13-9-5-4-6-10-13)20-19-21(2)14-11-7-8-12-15(14)22(18)19/h4-12H,3H2,1-2H3
InChIKeyATBURXMFLZBGHM-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.52
Rot. Bonds3

About S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate

S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate (PubChem CID 14997565) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate.

Molecular Properties

Compound NameS-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate
PubChem CID14997565
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC NameS-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate
SMILESCCC(=O)Sc1c(-c2ccccc2)nc2n(C)c3ccccc3n12
InChIInChI=1S/C19H17N3OS/c1-3-16(23)24-18-17(13-9-5-4-6-10-13)20-19-21(2)14-11-7-8-12-15(14)22(18)19/h4-12H,3H2,1-2H3
InChIKeyATBURXMFLZBGHM-UHFFFAOYSA-N
XLogP4.52
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate?
The IUPAC name of S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate (CID 14997565) is S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate.
What is the SMILES notation for S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate?
The canonical SMILES for S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate is CCC(=O)Sc1c(-c2ccccc2)nc2n(C)c3ccccc3n12.
What is the InChIKey of S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate?
The InChIKey is ATBURXMFLZBGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-3-16(23)24-18-17(13-9-5-4-6-10-13)20-19-21(2)14-11-7-8-12-15(14)22(18)19/h4-12H,3H2,1-2H3.
What are the key properties of S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate?
S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate has a molecular weight of 335.43 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl) propanethioate is sourced from PubChem (CID 14997565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).