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

C25H21N3O5S — CID 23931775

IUPACethyl 4-[[3-(furan-2-ylmethyl)-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)n2Cc2ccco2)cc1
InChIInChI=1S/C25H21N3O5S/c1-2-31-24(30)16-5-8-18(9-6-16)26-25-28(13-19-4-3-11-32-19)21(15-34-25)17-7-10-22-20(12-17)27-23(29)14-33-22/h3-12,15H,2,13-14H2,1H3,(H,27,29)/b26-25-
InChIKeyUNNDBWQDIPJKJD-QPLCGJKRSA-N
MW475.53 g/mol
LogP4.60
Rot. Bonds6

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

ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate (PubChem CID 23931775) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate
PubChem CID23931775
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Nameethyl 4-[[3-(furan-2-ylmethyl)-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)n2Cc2ccco2)cc1
InChIInChI=1S/C25H21N3O5S/c1-2-31-24(30)16-5-8-18(9-6-16)26-25-28(13-19-4-3-11-32-19)21(15-34-25)17-7-10-22-20(12-17)27-23(29)14-33-22/h3-12,15H,2,13-14H2,1H3,(H,27,29)/b26-25-
InChIKeyUNNDBWQDIPJKJD-QPLCGJKRSA-N
XLogP4.60
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.60
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-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate 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

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
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23739058
N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 23856464
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794245
6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732790
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23827003
6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23828577
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate (CID 23931775) is ethyl 4-[[3-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(furan-2-ylmethyl)-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)n2Cc2ccco2)cc1.
What is the InChIKey of ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
The InChIKey is UNNDBWQDIPJKJD-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-2-31-24(30)16-5-8-18(9-6-16)26-25-28(13-19-4-3-11-32-19)21(15-34-25)17-7-10-22-20(12-17)27-23(29)14-33-22/h3-12,15H,2,13-14H2,1H3,(H,27,29)/b26-25-.
What are the key properties of ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate?
ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate has a molecular weight of 475.53 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(furan-2-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-ylidene]amino]benzoate is sourced from PubChem (CID 23931775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).