[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

C17H16N2O6S2 — CID 2191171

IUPAC[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESC=CCSC1=N/C(=C/c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1
InChIInChI=1S/C17H16N2O6S2/c1-4-6-26-17-18-12(16(21)27-17)7-11-8-13(19(22)23)15(25-10(3)20)14(9-11)24-5-2/h4,7-9H,1,5-6H2,2-3H3/b12-7+
InChIKeyVGKDCUBFONAPQD-KPKJPENVSA-N
MW408.46 g/mol
LogP3.81
Rot. Bonds7

About [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate

[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 2191171) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
PubChem CID2191171
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESC=CCSC1=N/C(=C/c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1
InChIInChI=1S/C17H16N2O6S2/c1-4-6-26-17-18-12(16(21)27-17)7-11-8-13(19(22)23)15(25-10(3)20)14(9-11)24-5-2/h4,7-9H,1,5-6H2,2-3H3/b12-7+
InChIKeyVGKDCUBFONAPQD-KPKJPENVSA-N
XLogP3.81
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] 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

[2-chloro-6-ethoxy-4-[(5-oxo-2-propylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934755
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
(4Z)-4-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2298444
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2923504
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
[2-chloro-6-ethoxy-4-[[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1100181
[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
ethyl [(4E)-4-[(4-chloro-3-nitrophenyl)methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanylformate
CID 2191235
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2297299
[4-[(2-benzylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-bromo-6-methoxyphenyl] acetate
CID 2940741
[2-chloro-6-ethoxy-4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3103940
4-[[4-(dimethylamino)phenyl]methylidene]-2-prop-2-enylsulfanyl-1,3-thiazol-5-one
CID 2922492

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (CID 2191171) is [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is C=CCSC1=N/C(=C/c2cc(OCC)c(OC(C)=O)c([N+](=O)[O-])c2)C(=O)S1.
What is the InChIKey of [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is VGKDCUBFONAPQD-KPKJPENVSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c1-4-6-26-17-18-12(16(21)27-17)7-11-8-13(19(22)23)15(25-10(3)20)14(9-11)24-5-2/h4,7-9H,1,5-6H2,2-3H3/b12-7+.
What are the key properties of [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
[2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 408.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-6-nitro-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2191171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).