[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate

C14H14N2O3S — CID 18091054

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H14N2O3S/c1-3-6-15-13(17)9(2)19-14(18)10-4-5-11-12(7-10)20-8-16-11/h3-5,7-9H,1,6H2,2H3,(H,15,17)
InChIKeyWVRWATOKFHFQCA-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.14
Rot. Bonds5

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 18091054) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID18091054
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESC=CCNC(=O)C(C)OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H14N2O3S/c1-3-6-15-13(17)9(2)19-14(18)10-4-5-11-12(7-10)20-8-16-11/h3-5,7-9H,1,6H2,2H3,(H,15,17)
InChIKeyWVRWATOKFHFQCA-UHFFFAOYSA-N
XLogP2.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.14
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

(1-anilino-1-oxopropan-2-yl) 1,3-benzothiazole-6-carboxylate
CID 3287449
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276374
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161767
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 26004569
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2633854
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 9063370
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 24980828
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2527908
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2161538

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 18091054) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is C=CCNC(=O)C(C)OC(=O)c1ccc2ncsc2c1.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is WVRWATOKFHFQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-6-15-13(17)9(2)19-14(18)10-4-5-11-12(7-10)20-8-16-11/h3-5,7-9H,1,6H2,2H3,(H,15,17).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 18091054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).