methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate

C23H16N2O4S — CID 124542662

IUPACmethyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)c1C
InChIInChI=1S/C23H16N2O4S/c1-13-15(6-5-7-16(13)22(27)28-2)19-11-10-14(29-19)12-20-21(26)25-18-9-4-3-8-17(18)24-23(25)30-20/h3-12H,1-2H3/b20-12-
InChIKeyQOZQMHZFPBNQJH-NDENLUEZSA-N
MW416.46 g/mol
LogP3.81
Rot. Bonds3

About methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate

methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 124542662) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID124542662
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)c1C
InChIInChI=1S/C23H16N2O4S/c1-13-15(6-5-7-16(13)22(27)28-2)19-11-10-14(29-19)12-20-21(26)25-18-9-4-3-8-17(18)24-23(25)30-20/h3-12H,1-2H3/b20-12-
InChIKeyQOZQMHZFPBNQJH-NDENLUEZSA-N
XLogP3.81
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
CID 6737986
2-[5-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 2173771
ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 126222579
acetic acid;2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 171155157
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3114589
(2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6081085
(2E)-2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2298627
(2Z)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1041878
2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2844221
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
2-[5-[(5,6-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1252531
2-chloro-5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5438498

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate (CID 124542662) is methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)o2)c1C.
What is the InChIKey of methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is QOZQMHZFPBNQJH-NDENLUEZSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-13-15(6-5-7-16(13)22(27)28-2)19-11-10-14(29-19)12-20-21(26)25-18-9-4-3-8-17(18)24-23(25)30-20/h3-12H,1-2H3/b20-12-.
What are the key properties of methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 416.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124542662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).