[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate

C17H11N3O5S — CID 1369625

IUPAC[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)S1
InChIInChI=1S/C17H11N3O5S/c18-17-19-15(21)14(26-17)8-10-4-6-13(7-5-10)25-16(22)11-2-1-3-12(9-11)20(23)24/h1-9H,(H2,18,19,21)/b14-8-
InChIKeyFCJIBJVKKCVOGM-ZSOIEALJSA-N
MW369.36 g/mol
LogP2.74
Rot. Bonds4

About [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate (PubChem CID 1369625) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
PubChem CID1369625
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)S1
InChIInChI=1S/C17H11N3O5S/c18-17-19-15(21)14(26-17)8-10-4-6-13(7-5-10)25-16(22)11-2-1-3-12(9-11)20(23)24/h1-9H,(H2,18,19,21)/b14-8-
InChIKeyFCJIBJVKKCVOGM-ZSOIEALJSA-N
XLogP2.74
TPSA124.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
[4-[(Z)-[3-[(2S)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2173927
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 1295197
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 3100835
(5E)-2-amino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 7065444
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate (CID 1369625) is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate is NC1=NC(=O)/C(=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)S1.
What is the InChIKey of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate?
The InChIKey is FCJIBJVKKCVOGM-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H11N3O5S/c18-17-19-15(21)14(26-17)8-10-4-6-13(7-5-10)25-16(22)11-2-1-3-12(9-11)20(23)24/h1-9H,(H2,18,19,21)/b14-8-.
What are the key properties of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate?
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate has a molecular weight of 369.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 1369625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).