ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate

C19H16N2O3S — CID 7768304

IUPACethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)13-7-3-4-8-14(13)20-17(22)11-12-18-21-15-9-5-6-10-16(15)25-18/h3-12H,2H2,1H3,(H,20,22)/b12-11+
InChIKeyQSKRAGWQYFVOEU-VAWYXSNFSA-N
MW352.42 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate

ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 7768304) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID7768304
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Nameethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C19H16N2O3S/c1-2-24-19(23)13-7-3-4-8-14(13)20-17(22)11-12-18-21-15-9-5-6-10-16(15)25-18/h3-12H,2H2,1H3,(H,20,22)/b12-11+
InChIKeyQSKRAGWQYFVOEU-VAWYXSNFSA-N
XLogP4.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388
ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
(E)-3-(1,3-benzothiazol-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 7740999
ethyl 2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033747
ethyl 2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9033755
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907527

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate (CID 7768304) is ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is QSKRAGWQYFVOEU-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-24-19(23)13-7-3-4-8-14(13)20-17(22)11-12-18-21-15-9-5-6-10-16(15)25-18/h3-12H,2H2,1H3,(H,20,22)/b12-11+.
What are the key properties of ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 352.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7768304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).