2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide

C14H14FN3O2S2 — CID 90605895

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCSC1=O)c1nc2c(F)cccc2s1
InChIInChI=1S/C14H14FN3O2S2/c1-18(7-11(19)16-9-5-6-21-13(9)20)14-17-12-8(15)3-2-4-10(12)22-14/h2-4,9H,5-7H2,1H3,(H,16,19)
InChIKeyZJMFLFBPWUQXQG-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.02
Rot. Bonds4

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide (PubChem CID 90605895) has the molecular formula C14H14FN3O2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
PubChem CID90605895
Molecular FormulaC14H14FN3O2S2
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide
SMILESCN(CC(=O)NC1CCSC1=O)c1nc2c(F)cccc2s1
InChIInChI=1S/C14H14FN3O2S2/c1-18(7-11(19)16-9-5-6-21-13(9)20)14-17-12-8(15)3-2-4-10(12)22-14/h2-4,9H,5-7H2,1H3,(H,16,19)
InChIKeyZJMFLFBPWUQXQG-UHFFFAOYSA-N
XLogP2.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 90605772
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-methoxy-N-methylacetamide
CID 90605927
N-(3,4-dimethylphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605846
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
CID 90605719
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(4-methylsulfonylphenyl)acetamide
CID 90605928
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 90605732
N-(2,5-dimethoxyphenyl)-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605850
ethyl 1-[2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetyl]piperidine-4-carboxylate
CID 90605738
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-cyclohexylacetamide
CID 90605360

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide (CID 90605895) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide is CN(CC(=O)NC1CCSC1=O)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide?
The InChIKey is ZJMFLFBPWUQXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S2/c1-18(7-11(19)16-9-5-6-21-13(9)20)14-17-12-8(15)3-2-4-10(12)22-14/h2-4,9H,5-7H2,1H3,(H,16,19).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide has a molecular weight of 339.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-oxothiolan-3-yl)acetamide is sourced from PubChem (CID 90605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).