methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

C15H16N2O3S — CID 168693722

IUPACmethyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc3c(C)cc(C)cc3s2)C1
InChIInChI=1S/C15H16N2O3S/c1-8-4-9(2)13-11(5-8)21-15(16-13)17-7-10(6-12(17)18)14(19)20-3/h4-5,10H,6-7H2,1-3H3
InChIKeyYHNUTMIDHMRXPQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.44
Rot. Bonds2

About methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693722) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693722
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2nc3c(C)cc(C)cc3s2)C1
InChIInChI=1S/C15H16N2O3S/c1-8-4-9(2)13-11(5-8)21-15(16-13)17-7-10(6-12(17)18)14(19)20-3/h4-5,10H,6-7H2,1-3H3
InChIKeyYHNUTMIDHMRXPQ-UHFFFAOYSA-N
XLogP2.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714383
methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
CID 154820351
methyl 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695521
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
methyl 1-(4,6-diaminopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695409
(3S)-1-(3-chlorophenyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 35338103
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693793

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168693722) is methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2nc3c(C)cc(C)cc3s2)C1.
What is the InChIKey of methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YHNUTMIDHMRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-8-4-9(2)13-11(5-8)21-15(16-13)17-7-10(6-12(17)18)14(19)20-3/h4-5,10H,6-7H2,1-3H3.
What are the key properties of methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).