2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate

C23H23N3O4S2 — CID 3861360

IUPAC2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1nc2ccc(NC(=O)C3CCC(=O)N3Cc3ccccc3)cc2s1
InChIInChI=1S/C23H23N3O4S2/c1-15(27)30-11-12-31-23-25-18-8-7-17(13-20(18)32-23)24-22(29)19-9-10-21(28)26(19)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,24,29)
InChIKeyLLFSAIMEYIRVCE-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.08
Rot. Bonds8

About 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate

2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate (PubChem CID 3861360) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
PubChem CID3861360
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
SMILESCC(=O)OCCSc1nc2ccc(NC(=O)C3CCC(=O)N3Cc3ccccc3)cc2s1
InChIInChI=1S/C23H23N3O4S2/c1-15(27)30-11-12-31-23-25-18-8-7-17(13-20(18)32-23)24-22(29)19-9-10-21(28)26(19)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,24,29)
InChIKeyLLFSAIMEYIRVCE-UHFFFAOYSA-N
XLogP4.08
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate
CID 3852838
1-benzyl-N-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387648
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 110427077
(3R)-1-benzyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2466486
1-benzyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110674300
1-benzyl-N-(2-ethyl-1,3-benzothiazol-6-yl)-6-oxopiperidine-3-carboxamide
CID 166383917
N-(1-acetyl-2,3-dihydroindol-6-yl)-1-benzyl-5-oxopyrrolidine-2-carboxamide
CID 110627221
1-benzyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-5-oxopyrrolidine-2-carboxamide
CID 110412225
1-benzyl-N-(3-bromo-5-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110614172
1-benzyl-N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-5-oxopyrrolidine-2-carboxamide
CID 110612890
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The IUPAC name of 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate (CID 3861360) is 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate.
What is the SMILES notation for 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The canonical SMILES for 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate is CC(=O)OCCSc1nc2ccc(NC(=O)C3CCC(=O)N3Cc3ccccc3)cc2s1.
What is the InChIKey of 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
The InChIKey is LLFSAIMEYIRVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-15(27)30-11-12-31-23-25-18-8-7-17(13-20(18)32-23)24-22(29)19-9-10-21(28)26(19)14-16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,24,29).
What are the key properties of 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate?
2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate has a molecular weight of 469.59 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1-benzyl-5-oxopyrrolidine-2-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl acetate is sourced from PubChem (CID 3861360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).