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

C23H15ClN2O4S — CID 126222579

IUPACethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)ccc1Cl
InChIInChI=1S/C23H15ClN2O4S/c1-2-29-22(28)15-11-13(7-9-16(15)24)19-10-8-14(30-19)12-20-21(27)26-18-6-4-3-5-17(18)25-23(26)31-20/h3-12H,2H2,1H3/b20-12+
InChIKeyHRMBEZUFXJUTPL-UDWIEESQSA-N
MW450.90 g/mol
LogP4.55
Rot. Bonds4

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

ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126222579) has the molecular formula C23H15ClN2O4S and a molecular weight of 450.90 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126222579
Molecular FormulaC23H15ClN2O4S
Molecular Weight450.90 g/mol
Exact Mass450.04
IUPAC Nameethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)ccc1Cl
InChIInChI=1S/C23H15ClN2O4S/c1-2-29-22(28)15-11-13(7-9-16(15)24)19-10-8-14(30-19)12-20-21(27)26-18-6-4-3-5-17(18)25-23(26)31-20/h3-12H,2H2,1H3/b20-12+
InChIKeyHRMBEZUFXJUTPL-UDWIEESQSA-N
XLogP4.55
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5438498
2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3617688
2-chloro-5-[5-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 7000497
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
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1240441
methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 124542662
2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2859433
ethyl (2Z,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255471
ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
CID 124663478
ethyl (5R)-5-(2-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate (CID 126222579) is ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is HRMBEZUFXJUTPL-UDWIEESQSA-N. The full InChI is InChI=1S/C23H15ClN2O4S/c1-2-29-22(28)15-11-13(7-9-16(15)24)19-10-8-14(30-19)12-20-21(27)26-18-6-4-3-5-17(18)25-23(26)31-20/h3-12H,2H2,1H3/b20-12+.
What are the key properties of ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 450.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126222579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).