(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

C20H19N3O6S — CID 6517005

IUPAC(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccccc1
InChIInChI=1S/C20H19N3O6S/c1-28-9-8-22-19(25)17(30-20(22)21-14-6-4-3-5-7-14)12-13-10-15(23(26)27)18(24)16(11-13)29-2/h3-7,10-12,24H,8-9H2,1-2H3/b17-12-,21-20+
InChIKeyJJPTZNBDQKJBEI-WIQPNEMMSA-N
MW429.45 g/mol
LogP3.56
Rot. Bonds7

About (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 6517005) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID6517005
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccccc1
InChIInChI=1S/C20H19N3O6S/c1-28-9-8-22-19(25)17(30-20(22)21-14-6-4-3-5-7-14)12-13-10-15(23(26)27)18(24)16(11-13)29-2/h3-7,10-12,24H,8-9H2,1-2H3/b17-12-,21-20+
InChIKeyJJPTZNBDQKJBEI-WIQPNEMMSA-N
XLogP3.56
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6141405
2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5226804
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5132180
ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772055
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6109591
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 5124472
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344729

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 6517005) is (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccccc1.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is JJPTZNBDQKJBEI-WIQPNEMMSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-28-9-8-22-19(25)17(30-20(22)21-14-6-4-3-5-7-14)12-13-10-15(23(26)27)18(24)16(11-13)29-2/h3-7,10-12,24H,8-9H2,1-2H3/b17-12-,21-20+.
What are the key properties of (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 429.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6517005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).