1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C13H14N2OS2 — CID 168670752

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1nc2cc(N3CC(CS)CC3=O)ccc2s1
InChIInChI=1S/C13H14N2OS2/c1-8-14-11-5-10(2-3-12(11)18-8)15-6-9(7-17)4-13(15)16/h2-3,5,9,17H,4,6-7H2,1H3
InChIKeyLJBBGZBIIZSORQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.89
Rot. Bonds2

About 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670752) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670752
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCc1nc2cc(N3CC(CS)CC3=O)ccc2s1
InChIInChI=1S/C13H14N2OS2/c1-8-14-11-5-10(2-3-12(11)18-8)15-6-9(7-17)4-13(15)16/h2-3,5,9,17H,4,6-7H2,1H3
InChIKeyLJBBGZBIIZSORQ-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672323
1-(2-methylindazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670795
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
CID 168688400
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 108792371
N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792419
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670171
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
1-(3-methyl-4-morpholin-4-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670404
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670752) is 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is Cc1nc2cc(N3CC(CS)CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is LJBBGZBIIZSORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8-14-11-5-10(2-3-12(11)18-8)15-6-9(7-17)4-13(15)16/h2-3,5,9,17H,4,6-7H2,1H3.
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 278.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).