[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C16H14N4O3S — CID 2744319

IUPAC[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1nc(C(N)=NOC(=O)c2c(-c3ccccc3)noc2C)cs1
InChIInChI=1S/C16H14N4O3S/c1-9-13(14(19-22-9)11-6-4-3-5-7-11)16(21)23-20-15(17)12-8-24-10(2)18-12/h3-8H,1-2H3,(H2,17,20)
InChIKeyXUYKFGMHCXMECP-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.89
Rot. Bonds4

About [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 2744319) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID2744319
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1nc(C(N)=NOC(=O)c2c(-c3ccccc3)noc2C)cs1
InChIInChI=1S/C16H14N4O3S/c1-9-13(14(19-22-9)11-6-4-3-5-7-11)16(21)23-20-15(17)12-8-24-10(2)18-12/h3-8H,1-2H3,(H2,17,20)
InChIKeyXUYKFGMHCXMECP-UHFFFAOYSA-N
XLogP2.89
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 2744319) is [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1nc(C(N)=NOC(=O)c2c(-c3ccccc3)noc2C)cs1.
What is the InChIKey of [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is XUYKFGMHCXMECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-9-13(14(19-22-9)11-6-4-3-5-7-11)16(21)23-20-15(17)12-8-24-10(2)18-12/h3-8H,1-2H3,(H2,17,20).
What are the key properties of [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2-methyl-1,3-thiazol-4-yl)methylidene]amino] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2744319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).