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

C21H20N2O3S — CID 1295197

IUPAC[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1
InChIInChI=1S/C21H20N2O3S/c1-21(2,3)15-9-7-14(8-10-15)19(25)26-16-6-4-5-13(11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12-
InChIKeyNNHYQTYBBCAPTL-ATVHPVEESA-N
MW380.47 g/mol
LogP4.13
Rot. Bonds3

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

[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate (PubChem CID 1295197) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
PubChem CID1295197
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1
InChIInChI=1S/C21H20N2O3S/c1-21(2,3)15-9-7-14(8-10-15)19(25)26-16-6-4-5-13(11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12-
InChIKeyNNHYQTYBBCAPTL-ATVHPVEESA-N
XLogP4.13
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.13
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'}

Analyze [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277937
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 1369625
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895832
(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate (CID 1295197) is [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)Oc2cccc(/C=C3\SC(N)=NC3=O)c2)cc1.
What is the InChIKey of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is NNHYQTYBBCAPTL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-21(2,3)15-9-7-14(8-10-15)19(25)26-16-6-4-5-13(11-16)12-17-18(24)23-20(22)27-17/h4-12H,1-3H3,(H2,22,23,24)/b17-12-.
What are the key properties of [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate?
[3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 380.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 1295197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).