ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C21H17N3O5S — CID 2890854

IUPACethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C21H17N3O5S/c1-2-29-20(28)13-6-7-15-16(11-13)30-21(22-15)23-19(27)12-4-3-5-14(10-12)24-17(25)8-9-18(24)26/h3-7,10-11H,2,8-9H2,1H3,(H,22,23,27)
InChIKeyUWRSYVOJLHKBDU-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 2890854) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID2890854
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Nameethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C21H17N3O5S/c1-2-29-20(28)13-6-7-15-16(11-13)30-21(22-15)23-19(27)12-4-3-5-14(10-12)24-17(25)8-9-18(24)26/h3-7,10-11H,2,8-9H2,1H3,(H,22,23,27)
InChIKeyUWRSYVOJLHKBDU-UHFFFAOYSA-N
XLogP3.38
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 2890854) is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.
What is the InChIKey of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UWRSYVOJLHKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-2-29-20(28)13-6-7-15-16(11-13)30-21(22-15)23-19(27)12-4-3-5-14(10-12)24-17(25)8-9-18(24)26/h3-7,10-11H,2,8-9H2,1H3,(H,22,23,27).
What are the key properties of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2890854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).