[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

C20H15BrN2O3S — CID 4564987

IUPAC[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=c2sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-10-8-15-18(17(21)11(10)2)22-20-23(15)19(25)16(27-20)9-13-4-6-14(7-5-13)26-12(3)24/h4-9H,1-3H3
InChIKeyWKLMZBJGYFFAAV-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.76
Rot. Bonds2

About [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (PubChem CID 4564987) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
PubChem CID4564987
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=c2sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-10-8-15-18(17(21)11(10)2)22-20-23(15)19(25)16(27-20)9-13-4-6-14(7-5-13)26-12(3)24/h4-9H,1-3H3
InChIKeyWKLMZBJGYFFAAV-UHFFFAOYSA-N
XLogP3.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (CID 4564987) is [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(C=c2sc3nc4c(Br)c(C)c(C)cc4n3c2=O)cc1.
What is the InChIKey of [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
The InChIKey is WKLMZBJGYFFAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-10-8-15-18(17(21)11(10)2)22-20-23(15)19(25)16(27-20)9-13-4-6-14(7-5-13)26-12(3)24/h4-9H,1-3H3.
What are the key properties of [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?
[4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate has a molecular weight of 443.32 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 4564987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).