methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate

C19H21N3O4S — CID 154820351

IUPACmethyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)C2CC(=O)N(c3nc4ccc(C)cc4s3)C2)C1
InChIInChI=1S/C19H21N3O4S/c1-10-3-4-14-15(5-10)27-19(21-14)22-9-12(8-16(22)23)17(24)20-13-6-11(7-13)18(25)26-2/h3-5,11-13H,6-9H2,1-2H3,(H,20,24)
InChIKeyLPDXIVWXSISPBY-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.03
Rot. Bonds4

About methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate

methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 154820351) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
PubChem CID154820351
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(NC(=O)C2CC(=O)N(c3nc4ccc(C)cc4s3)C2)C1
InChIInChI=1S/C19H21N3O4S/c1-10-3-4-14-15(5-10)27-19(21-14)22-9-12(8-16(22)23)17(24)20-13-6-11(7-13)18(25)26-2/h3-5,11-13H,6-9H2,1-2H3,(H,20,24)
InChIKeyLPDXIVWXSISPBY-UHFFFAOYSA-N
XLogP2.03
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 154563363
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 155940656
1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one
CID 155502697
methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693722
1-(2-methoxy-5-methylphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17191964
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
(3R)-1-(2-methoxyphenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 25374869
methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825
1-(4-fluorophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17310627
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351076

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate (CID 154820351) is methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate is COC(=O)C1CC(NC(=O)C2CC(=O)N(c3nc4ccc(C)cc4s3)C2)C1.
What is the InChIKey of methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is LPDXIVWXSISPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10-3-4-14-15(5-10)27-19(21-14)22-9-12(8-16(22)23)17(24)20-13-6-11(7-13)18(25)26-2/h3-5,11-13H,6-9H2,1-2H3,(H,20,24).
What are the key properties of methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate?
methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 154820351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).