[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C21H20N2O3S2 — CID 8980676

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S2/c1-3-12-22-19(24)14(2)26-20(25)16-9-5-4-8-15(16)13-27-21-23-17-10-6-7-11-18(17)28-21/h3-11,14H,1,12-13H2,2H3,(H,22,24)/t14-/m1/s1
InChIKeyMRJLSTVNPGDASS-CQSZACIVSA-N
MW412.54 g/mol
LogP4.44
Rot. Bonds8

About [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 8980676) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID8980676
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C21H20N2O3S2/c1-3-12-22-19(24)14(2)26-20(25)16-9-5-4-8-15(16)13-27-21-23-17-10-6-7-11-18(17)28-21/h3-11,14H,1,12-13H2,2H3,(H,22,24)/t14-/m1/s1
InChIKeyMRJLSTVNPGDASS-CQSZACIVSA-N
XLogP4.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide
CID 10734721
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062254
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] quinoline-8-carboxylate
CID 9061879
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 43015049
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197642
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 55422426
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 8980676) is [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is C=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is MRJLSTVNPGDASS-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-3-12-22-19(24)14(2)26-20(25)16-9-5-4-8-15(16)13-27-21-23-17-10-6-7-11-18(17)28-21/h3-11,14H,1,12-13H2,2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 412.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 8980676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).