N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide

C12H12N2O2S — CID 540636

IUPACN-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCC(=O)Cn1/c(=N/C(C)=O)sc2ccccc21
InChIInChI=1S/C12H12N2O2S/c1-8(15)7-14-10-5-3-4-6-11(10)17-12(14)13-9(2)16/h3-6H,7H2,1-2H3/b13-12-
InChIKeyUFVKAVRVOQMTNK-SEYXRHQNSA-N
MW248.31 g/mol
LogP1.74
Rot. Bonds2

About N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide

N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 540636) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID540636
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCC(=O)Cn1/c(=N/C(C)=O)sc2ccccc21
InChIInChI=1S/C12H12N2O2S/c1-8(15)7-14-10-5-3-4-6-11(10)17-12(14)13-9(2)16/h3-6H,7H2,1-2H3/b13-12-
InChIKeyUFVKAVRVOQMTNK-SEYXRHQNSA-N
XLogP1.74
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2R)-2-hydroxy-3-phenoxypropyl]-1,3-benzothiazol-2-ylidene]acetamide
CID 1400481
methyl 2-(2-dichlorophosphanylimino-1,3-benzothiazol-3-yl)acetate
CID 23413352
N-[3-(3,3-dimethyl-2-oxobutyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4525917
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
methyl 2-[2-(3-methylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939806
ethyl 2-[2-(methoxycarbamoylimino)-1,3-benzothiazol-3-yl]acetate
CID 54551977
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
CID 4521570
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 4638674
methyl 2-[2-(2-phenoxypropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 43939824

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 540636) is N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide is CC(=O)Cn1/c(=N/C(C)=O)sc2ccccc21.
What is the InChIKey of N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is UFVKAVRVOQMTNK-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(15)7-14-10-5-3-4-6-11(10)17-12(14)13-9(2)16/h3-6H,7H2,1-2H3/b13-12-.
What are the key properties of N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide?
N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 248.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopropyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).