ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate

C21H21NO3S — CID 56635208

IUPACethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/C1C(=O)c2cc(C)ccc2SC1c1ccccc1
InChIInChI=1S/C21H21NO3S/c1-3-25-19(23)13-22-12-17-20(24)16-11-14(2)9-10-18(16)26-21(17)15-7-5-4-6-8-15/h4-12,17,21H,3,13H2,1-2H3/b22-12+
InChIKeyCDWXKVQLMYEYBI-WSDLNYQXSA-N
MW367.47 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate

ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate (PubChem CID 56635208) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate
PubChem CID56635208
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/C1C(=O)c2cc(C)ccc2SC1c1ccccc1
InChIInChI=1S/C21H21NO3S/c1-3-25-19(23)13-22-12-17-20(24)16-11-14(2)9-10-18(16)26-21(17)15-7-5-4-6-8-15/h4-12,17,21H,3,13H2,1-2H3/b22-12+
InChIKeyCDWXKVQLMYEYBI-WSDLNYQXSA-N
XLogP4.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate 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

3-[(2-hydroxyphenyl)iminomethyl]-6-methyl-2-phenyl-2,3-dihydrothiochromen-4-one
CID 56616690
ethyl 8-methyl-4-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxylate
CID 54448052
ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate
CID 57227152
ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
CID 170924027
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl N-[(2R,3R)-2-(4-methylphenyl)-3-phenylcyclopropyl]-N-nitrosocarbamate
CID 10087621
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-[(4-hydroxyphenyl)methylideneamino]acetate
CID 135509911
ethyl (2Z)-2-(6-methyl-3-oxo-2-benzofuran-1-ylidene)acetate
CID 125464108
propyl 2-[(4-methylphenyl)methylideneamino]acetate
CID 141262028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate (CID 56635208) is ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate is CCOC(=O)C/N=C/C1C(=O)c2cc(C)ccc2SC1c1ccccc1.
What is the InChIKey of ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate?
The InChIKey is CDWXKVQLMYEYBI-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-25-19(23)13-22-12-17-20(24)16-11-14(2)9-10-18(16)26-21(17)15-7-5-4-6-8-15/h4-12,17,21H,3,13H2,1-2H3/b22-12+.
What are the key properties of ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate?
ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate has a molecular weight of 367.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methyl-4-oxo-2-phenyl-2,3-dihydrothiochromen-3-yl)methylideneamino]acetate is sourced from PubChem (CID 56635208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).