5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10N2O4S2 — CID 3103724

IUPAC5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S
InChIInChI=1S/C13H10N2O4S2/c1-2-5-14-12(17)11(21-13(14)20)7-8-6-9(15(18)19)3-4-10(8)16/h2-4,6-7,16H,1,5H2
InChIKeyXYJKTXTZIPTOBF-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.69
Rot. Bonds4

About 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3103724) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3103724
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Name5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S
InChIInChI=1S/C13H10N2O4S2/c1-2-5-14-12(17)11(21-13(14)20)7-8-6-9(15(18)19)3-4-10(8)16/h2-4,6-7,16H,1,5H2
InChIKeyXYJKTXTZIPTOBF-UHFFFAOYSA-N
XLogP2.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
(5Z)-5-[[2-hydroxy-5-[[4-hydroxy-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methyl]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132520886
3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757751
(5Z)-3-amino-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202465
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806
(5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663632
(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2217592
(5E)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120188
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905192
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749

Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3103724) is 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)SC1=S.
What is the InChIKey of 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XYJKTXTZIPTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c1-2-5-14-12(17)11(21-13(14)20)7-8-6-9(15(18)19)3-4-10(8)16/h2-4,6-7,16H,1,5H2.
What are the key properties of 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 322.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3103724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).