2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C19H17N3O5S — CID 4215883

IUPAC2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5S/c1-2-26-16-9-13(10-17-18(23)21-19(20)28-17)5-8-15(16)27-11-12-3-6-14(7-4-12)22(24)25/h3-10H,2,11H2,1H3,(H2,20,21,23)
InChIKeyMGPFQJNDWRBPRD-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.50
Rot. Bonds7

About 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 4215883) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID4215883
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCCOc1cc(C=C2SC(N)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O5S/c1-2-26-16-9-13(10-17-18(23)21-19(20)28-17)5-8-15(16)27-11-12-3-6-14(7-4-12)22(24)25/h3-10H,2,11H2,1H3,(H2,20,21,23)
InChIKeyMGPFQJNDWRBPRD-UHFFFAOYSA-N
XLogP3.50
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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'}

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Related Compounds

(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
CID 16634027
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
ethyl 2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 16634310
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
(5E)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126053576
5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849158
(5Z)-2-(4-chlorophenyl)imino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073615
(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345212
(5E)-3-(3-bromophenyl)-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202956
(5Z)-2-amino-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 5350313
2-amino-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895645

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 4215883) is 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is CCOc1cc(C=C2SC(N)=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is MGPFQJNDWRBPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-2-26-16-9-13(10-17-18(23)21-19(20)28-17)5-8-15(16)27-11-12-3-6-14(7-4-12)22(24)25/h3-10H,2,11H2,1H3,(H2,20,21,23).
What are the key properties of 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 399.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4215883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).