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

C17H13N3O4S — CID 16797927

IUPAC(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)19-16(21)15(25-17(19)18)10-11-3-2-4-13(9-11)20(22)23/h2-10,18H,1H3/b15-10-,18-17-
InChIKeyBESKEQSZNFMSCL-YBKXKOAPSA-N
MW355.38 g/mol
LogP3.66
Rot. Bonds4

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

(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 16797927) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID16797927
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)19-16(21)15(25-17(19)18)10-11-3-2-4-13(9-11)20(22)23/h2-10,18H,1H3/b15-10-,18-17-
InChIKeyBESKEQSZNFMSCL-YBKXKOAPSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 16797927) is (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BESKEQSZNFMSCL-YBKXKOAPSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-24-14-7-5-12(6-8-14)19-16(21)15(25-17(19)18)10-11-3-2-4-13(9-11)20(22)23/h2-10,18H,1H3/b15-10-,18-17-.
What are the key properties of (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-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 (5Z)-2-imino-3-(4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 16797927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).