2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile

C19H12BrN3O3S — CID 4643006

IUPAC2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
SMILESCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Br)c1OCC#N
InChIInChI=1S/C19H12BrN3O3S/c1-25-15-9-11(8-12(20)17(15)26-7-6-21)10-16-18(24)23-14-5-3-2-4-13(14)22-19(23)27-16/h2-5,8-10H,7H2,1H3
InChIKeyHDTIDBFJDCXKIZ-UHFFFAOYSA-N
MW442.29 g/mol
LogP3.13
Rot. Bonds4

About 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile

2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 4643006) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
PubChem CID4643006
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile
SMILESCOc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Br)c1OCC#N
InChIInChI=1S/C19H12BrN3O3S/c1-25-15-9-11(8-12(20)17(15)26-7-6-21)10-16-18(24)23-14-5-3-2-4-13(14)22-19(23)27-16/h2-5,8-10H,7H2,1H3
InChIKeyHDTIDBFJDCXKIZ-UHFFFAOYSA-N
XLogP3.13
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile (CID 4643006) is 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile is COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is HDTIDBFJDCXKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c1-25-15-9-11(8-12(20)17(15)26-7-6-21)10-16-18(24)23-14-5-3-2-4-13(14)22-19(23)27-16/h2-5,8-10H,7H2,1H3.
What are the key properties of 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile?
2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 442.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4643006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).