[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate

C14H12N2O2S — CID 44521941

IUPAC[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate
SMILESC/C(=N\OC(=O)/C=C/c1ccccc1)c1nccs1
InChIInChI=1S/C14H12N2O2S/c1-11(14-15-9-10-19-14)16-18-13(17)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+,16-11+
InChIKeyMPNYRZDWPNJYCW-LLDULDGKSA-N
MW272.33 g/mol
LogP3.12
Rot. Bonds4

About [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate

[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate (PubChem CID 44521941) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate
PubChem CID44521941
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate
SMILESC/C(=N\OC(=O)/C=C/c1ccccc1)c1nccs1
InChIInChI=1S/C14H12N2O2S/c1-11(14-15-9-10-19-14)16-18-13(17)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+,16-11+
InChIKeyMPNYRZDWPNJYCW-LLDULDGKSA-N
XLogP3.12
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 6346382
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CID 44141914
CID 44141914
CID 3427192
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CID 9632052
CID 9632052
CID 46884151
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CID 46948701
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CID 5524573
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CID 86175304
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CID 90008421
CID 90008421

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate (CID 44521941) is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate is C/C(=N\OC(=O)/C=C/c1ccccc1)c1nccs1.
What is the InChIKey of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate?
The InChIKey is MPNYRZDWPNJYCW-LLDULDGKSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-11(14-15-9-10-19-14)16-18-13(17)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+,16-11+.
What are the key properties of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate?
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate has a molecular weight of 272.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 44521941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).