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

C17H12N2O3S — CID 1232677

IUPAC[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
SMILESNC1=NC(=O)/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C17H12N2O3S/c18-17-19-15(20)14(23-17)10-11-6-8-13(9-7-11)22-16(21)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20)/b14-10+
InChIKeyODSKKNZBNFPNON-GXDHUFHOSA-N
MW324.36 g/mol
LogP2.83
Rot. Bonds3

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

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate (PubChem CID 1232677) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
PubChem CID1232677
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
SMILESNC1=NC(=O)/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)S1
InChIInChI=1S/C17H12N2O3S/c18-17-19-15(20)14(23-17)10-11-6-8-13(9-7-11)22-16(21)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20)/b14-10+
InChIKeyODSKKNZBNFPNON-GXDHUFHOSA-N
XLogP2.83
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 52997289
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 1295197
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
CID 3819239
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzaldehyde
CID 1201096
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate (CID 1232677) is [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate is NC1=NC(=O)/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)S1.
What is the InChIKey of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate?
The InChIKey is ODSKKNZBNFPNON-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H12N2O3S/c18-17-19-15(20)14(23-17)10-11-6-8-13(9-7-11)22-16(21)12-4-2-1-3-5-12/h1-10H,(H2,18,19,20)/b14-10+.
What are the key properties of [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate?
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate has a molecular weight of 324.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 1232677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).