prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

C14H14N2O3S — CID 2304671

IUPACprop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S/c1-2-9-19-13(18)8-7-12(17)16-14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2,(H,15,16,17)
InChIKeyDLOUMQHIYNHFTC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.74
Rot. Bonds6

About prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate

prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (PubChem CID 2304671) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
PubChem CID2304671
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameprop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H14N2O3S/c1-2-9-19-13(18)8-7-12(17)16-14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2,(H,15,16,17)
InChIKeyDLOUMQHIYNHFTC-UHFFFAOYSA-N
XLogP2.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoropropyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2245386
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360510
N-(1,3-benzothiazol-2-yl)-4-trimethylsilylbutanamide
CID 53439401
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
[(1R,3S,4R)-3,4-dimethylcyclohexyl] 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 11878022
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
N-(1,3-benzothiazol-2-yl)-3-(2-hydroxyphenyl)propanamide
CID 51284522
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate (CID 2304671) is prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is C=CCOC(=O)CCC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
The InChIKey is DLOUMQHIYNHFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-9-19-13(18)8-7-12(17)16-14-15-10-5-3-4-6-11(10)20-14/h2-6H,1,7-9H2,(H,15,16,17).
What are the key properties of prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate?
prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate has a molecular weight of 290.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate is sourced from PubChem (CID 2304671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).