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

C21H15N3O4S — CID 1051154

IUPACethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21
InChIInChI=1S/C21H15N3O4S/c1-2-28-16(25)11-23-14-9-5-3-7-12(14)17(19(23)26)18-20(27)24-15-10-6-4-8-13(15)22-21(24)29-18/h3-10H,2,11H2,1H3
InChIKeySIPNQTTXJMCHCB-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.74
Rot. Bonds3

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

ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate (PubChem CID 1051154) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
PubChem CID1051154
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Nameethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21
InChIInChI=1S/C21H15N3O4S/c1-2-28-16(25)11-23-14-9-5-3-7-12(14)17(19(23)26)18-20(27)24-15-10-6-4-8-13(15)22-21(24)29-18/h3-10H,2,11H2,1H3
InChIKeySIPNQTTXJMCHCB-UHFFFAOYSA-N
XLogP1.74
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate
CID 23912323
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
ethyl (2E,5S)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126393140
6,7-dimethyl-2-(1-methyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23823031
ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126390992
ethyl (2E,5R)-2-[1-(2-ethoxy-2-oxoethyl)-2-oxoindol-3-ylidene]-7-methyl-3-oxo-5-(3,4,5-trimethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124553321
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
(2E)-2-(1-ethylquinolin-2-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 25250704
(2E)-2-(2-oxo-1H-indol-3-ylidene)-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 680617
ethyl 2-[(3E)-3-[(5R)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]-2-oxoindol-1-yl]acetate
CID 126392277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate (CID 1051154) is ethyl 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 ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate is CCOC(=O)CN1C(=O)C(=c2sc3nc4ccccc4n3c2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
The InChIKey is SIPNQTTXJMCHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-2-28-16(25)11-23-14-9-5-3-7-12(14)17(19(23)26)18-20(27)24-15-10-6-4-8-13(15)22-21(24)29-18/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate?
ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate has a molecular weight of 405.44 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-oxo-3-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)indol-1-yl]acetate is sourced from PubChem (CID 1051154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).