ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

C23H23N3O4S2 — CID 5058425

IUPACethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2ccccc21
InChIInChI=1S/C23H23N3O4S2/c1-2-30-22(29)13-26-18-9-5-6-10-19(18)32-23(26)24-20(27)14-31-15-21(28)25-12-11-16-7-3-4-8-17(16)25/h3-10H,2,11-15H2,1H3/b24-23-
InChIKeyBOTQTVYKLGFVEL-VHXPQNKSSA-N
MW469.59 g/mol
LogP3.02
Rot. Bonds7

About ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5058425) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID5058425
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Nameethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2ccccc21
InChIInChI=1S/C23H23N3O4S2/c1-2-30-22(29)13-26-18-9-5-6-10-19(18)32-23(26)24-20(27)14-31-15-21(28)25-12-11-16-7-3-4-8-17(16)25/h3-10H,2,11-15H2,1H3/b24-23-
InChIKeyBOTQTVYKLGFVEL-VHXPQNKSSA-N
XLogP3.02
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4156356
ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 4166766
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4148578
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4690492
methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4219693
ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3679625
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3620959
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4083477
ethyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 5195353
ethyl 4-[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 5063585
ethyl 2-[2-[2-(4-ethoxyphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40700414
ethyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4153593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 5058425) is ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2ccccc21.
What is the InChIKey of ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is BOTQTVYKLGFVEL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-2-30-22(29)13-26-18-9-5-6-10-19(18)32-23(26)24-20(27)14-31-15-21(28)25-12-11-16-7-3-4-8-17(16)25/h3-10H,2,11-15H2,1H3/b24-23-.
What are the key properties of ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 469.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5058425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).