2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C17H13N3O4S — CID 1274082

IUPAC2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10?,18-17-
InChIKeyMPDGJFXRVIQTKR-IFQJQESOSA-N
MW355.38 g/mol
LogP3.66
Rot. Bonds4

About 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1274082) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1274082
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10?,18-17-
InChIKeyMPDGJFXRVIQTKR-IFQJQESOSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5E)-2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 5292645
(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 16797927
3-(4-ethoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364174
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 16633396
(5E)-3-(2-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126340938
2-[2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16633416
3-(4-acetylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515169
N-[4-[(5E)-5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 2143033
3-[4-(diethylamino)phenyl]-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2882943
3-(3-methylphenyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352673
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 1274082) is 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is MPDGJFXRVIQTKR-IFQJQESOSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-13-8-6-12(7-9-13)19-16(21)15(25-17(19)18)10-11-4-2-3-5-14(11)20(22)23/h2-10,18H,1H3/b15-10?,18-17-.
What are the key properties of 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(4-methoxyphenyl)-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1274082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).