methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate

C20H13N3O4S — CID 23912323

IUPACmethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21
InChIInChI=1S/C20H13N3O4S/c1-27-15(24)10-22-13-8-4-2-6-11(13)16(18(22)25)17-19(26)23-14-9-5-3-7-12(14)21-20(23)28-17/h2-9H,10H2,1H3
InChIKeyVIHTWVFVLCFQFG-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.35
Rot. Bonds2

About methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate

methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate (PubChem CID 23912323) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
PubChem CID23912323
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Namemethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21
InChIInChI=1S/C20H13N3O4S/c1-27-15(24)10-22-13-8-4-2-6-11(13)16(18(22)25)17-19(26)23-14-9-5-3-7-12(14)21-20(23)28-17/h2-9H,10H2,1H3
InChIKeyVIHTWVFVLCFQFG-UHFFFAOYSA-N
XLogP1.35
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
CID 1051154
2-(1-acetyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3336449
(2Z)-2-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1328067
2-[3-[5,6-bis(4-methoxyphenyl)-3-oxoimidazo[2,1-b][1,3]thiazol-2-ylidene]-2-oxoindol-1-yl]acetamide
CID 71952920
6,7-dimethyl-2-(1-methyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23823031
2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]acetamide
CID 18804362
(2E)-2-(1-ethylquinolin-2-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 25250704
2-[3-(2-naphthalen-1-yl-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)-2-oxoindol-1-yl]acetate
CID 4081695
2-[(3Z)-3-(3,7-dioxo-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazin-2-ylidene)-2-oxoindol-1-yl]acetic acid
CID 6527966
[2-[(5Z)-5-[1-(2-anilino-2-oxoethyl)-2-oxoindol-3-ylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 18804635
2-[(3Z)-2-oxo-3-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)indol-1-yl]acetamide
CID 18804548
2-[(3Z)-3-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 18804371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The IUPAC name of methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate (CID 23912323) is methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate is COC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21.
What is the InChIKey of methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The InChIKey is VIHTWVFVLCFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c1-27-15(24)10-22-13-8-4-2-6-11(13)16(18(22)25)17-19(26)23-14-9-5-3-7-12(14)21-20(23)28-17/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate has a molecular weight of 391.41 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate is sourced from PubChem (CID 23912323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).