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

C12H11ClN2OS2 — CID 168672323

IUPAC1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-17)3-11(15)16/h1-2,4,7,17H,3,5-6H2
InChIKeyPNLHXVWCXHPSJF-UHFFFAOYSA-N
MW298.82 g/mol
LogP3.23
Rot. Bonds2

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

1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672323) has the molecular formula C12H11ClN2OS2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672323
Molecular FormulaC12H11ClN2OS2
Molecular Weight298.82 g/mol
Exact Mass298.00
IUPAC Name1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-17)3-11(15)16/h1-2,4,7,17H,3,5-6H2
InChIKeyPNLHXVWCXHPSJF-UHFFFAOYSA-N
XLogP3.23
TPSA33.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 53.23
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-ethenylpyrrolidin-2-one
CID 168686640
1-(5-bromo-1,3-benzothiazol-2-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506318
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670752
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319
[1-(6-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677837
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
1-(3,5-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672023
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672323) is 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is PNLHXVWCXHPSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS2/c13-8-1-2-10-9(4-8)14-12(18-10)15-5-7(6-17)3-11(15)16/h1-2,4,7,17H,3,5-6H2.
What are the key properties of 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 298.82 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).