N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide

C12H13N3O2S — CID 47412721

IUPACN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3O2S/c1-2-10(16)13-7-11(17)15-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15,17)
InChIKeyKWACYFOWZHTUCB-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.76
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide

N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide (PubChem CID 47412721) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
PubChem CID47412721
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
SMILESCCC(=O)NCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C12H13N3O2S/c1-2-10(16)13-7-11(17)15-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15,17)
InChIKeyKWACYFOWZHTUCB-UHFFFAOYSA-N
XLogP1.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
N-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide
CID 44753805
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide (CID 47412721) is N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide is CCC(=O)NCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide?
The InChIKey is KWACYFOWZHTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-10(16)13-7-11(17)15-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16)(H,14,15,17).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide?
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide has a molecular weight of 263.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide is sourced from PubChem (CID 47412721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).