hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium

C19H14N3O5S+ — CID 153438146

IUPAChydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1
InChIInChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H-,20,21,24,25,26)/p+1/b11-10+
InChIKeyODDDXZPZTWPQKN-ZHACJKMWSA-O
MW396.40 g/mol
LogP3.81
Rot. Bonds6

About hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium

hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium (PubChem CID 153438146) has the molecular formula C19H14N3O5S+ and a molecular weight of 396.40 g/mol. Its IUPAC name is hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium.

Molecular Properties

Compound Namehydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
PubChem CID153438146
Molecular FormulaC19H14N3O5S+
Molecular Weight396.40 g/mol
Exact Mass396.06
IUPAC Namehydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1
InChIInChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H-,20,21,24,25,26)/p+1/b11-10+
InChIKeyODDDXZPZTWPQKN-ZHACJKMWSA-O
XLogP3.81
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium?
The IUPAC name of hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium (CID 153438146) is hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium.
What is the SMILES notation for hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium?
The canonical SMILES for hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium is O=C(/C=C/c1ccccc1)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1.
What is the InChIKey of hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium?
The InChIKey is ODDDXZPZTWPQKN-ZHACJKMWSA-O. The full InChI is InChI=1S/C19H13N3O5S/c23-17(11-10-13-6-2-1-3-7-13)27-15-9-5-4-8-14(15)18(24)21-19-20-12-16(28-19)22(25)26/h1-12H,(H-,20,21,24,25,26)/p+1/b11-10+.
What are the key properties of hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium?
hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium has a molecular weight of 396.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium is sourced from PubChem (CID 153438146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).