ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate

C24H25N3O5S — CID 2392094

IUPACethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)COC)cc1
InChIInChI=1S/C24H25N3O5S/c1-4-31-23(29)16-5-8-18(9-6-16)25-24-27(15(2)12-30-3)20(14-33-24)17-7-10-21-19(11-17)26-22(28)13-32-21/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,28)/b25-24-/t15-/m1/s1
InChIKeyFSVXKRLVRFLVRI-CVPAYYDFSA-N
MW467.55 g/mol
LogP4.16
Rot. Bonds7

About ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate

ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate (PubChem CID 2392094) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate
PubChem CID2392094
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)COC)cc1
InChIInChI=1S/C24H25N3O5S/c1-4-31-23(29)16-5-8-18(9-6-16)25-24-27(15(2)12-30-3)20(14-33-24)17-7-10-21-19(11-17)26-22(28)13-32-21/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,28)/b25-24-/t15-/m1/s1
InChIKeyFSVXKRLVRFLVRI-CVPAYYDFSA-N
XLogP4.16
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate
CID 23931775
6-[2-(4-methoxyphenyl)imino-3-[(2S)-4-phenylbutan-2-yl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2436633
6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23848113
6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 23905787
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[2-(4-chloro-3-fluorophenyl)imino-3-pentan-3-yl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23960054
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
5-[2-(4-ethylphenyl)imino-3-[(2S)-1-methoxypropan-2-yl]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 7973899
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
5-[2-(4-ethoxyphenyl)imino-3-(1-methoxypropan-2-yl)-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 18281251
6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794285
6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-(4-phenylbutan-2-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23793584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate (CID 2392094) is ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)COC)cc1.
What is the InChIKey of ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The InChIKey is FSVXKRLVRFLVRI-CVPAYYDFSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-4-31-23(29)16-5-8-18(9-6-16)25-24-27(15(2)12-30-3)20(14-33-24)17-7-10-21-19(11-17)26-22(28)13-32-21/h5-11,14-15H,4,12-13H2,1-3H3,(H,26,28)/b25-24-/t15-/m1/s1.
What are the key properties of ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate has a molecular weight of 467.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[(2R)-1-methoxypropan-2-yl]-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate is sourced from PubChem (CID 2392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).