2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C10H11ClN2O3S — CID 79886511

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)nc2)S1(=O)=O
InChIInChI=1S/C10H11ClN2O3S/c1-10(2)9(14)13(17(10,15)16)6-7-3-4-8(11)12-5-7/h3-5H,6H2,1-2H3
InChIKeyVCPYLDGYBFGBCU-UHFFFAOYSA-N
MW274.73 g/mol
LogP1.19
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 79886511) has the molecular formula C10H11ClN2O3S and a molecular weight of 274.73 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID79886511
Molecular FormulaC10H11ClN2O3S
Molecular Weight274.73 g/mol
Exact Mass274.02
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(Cc2ccc(Cl)nc2)S1(=O)=O
InChIInChI=1S/C10H11ClN2O3S/c1-10(2)9(14)13(17(10,15)16)6-7-3-4-8(11)12-5-7/h3-5H,6H2,1-2H3
InChIKeyVCPYLDGYBFGBCU-UHFFFAOYSA-N
XLogP1.19
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloropyridazin-3-yl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104514008
2-[(3-amino-4-chlorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79887024
4-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylpiperazin-2-one
CID 55217466
1-[(6-chloro-3-pyridinyl)methyl]imidazolidine-2,4-dione
CID 122226815
2-chloro-5-(1,2,4-triazol-4-ylmethyl)pyridine
CID 178122205
3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-one
CID 63312214
4,4-dimethyl-2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79886523
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
2-chloro-5-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 60872723
1-[(6-chloro-3-pyridinyl)methyl]-5,7-dimethylindole-2,3-dione
CID 61355070
2-[(4-hydrazinyl-2-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79886082
1-[(6-chloro-3-pyridinyl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361823

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 79886511) is 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(Cc2ccc(Cl)nc2)S1(=O)=O.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is VCPYLDGYBFGBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S/c1-10(2)9(14)13(17(10,15)16)6-7-3-4-8(11)12-5-7/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 274.73 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 79886511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).