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

C21H18N2O4S2 — CID 2217592

IUPAC(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S
InChIInChI=1S/C21H18N2O4S2/c1-3-10-22-20(24)19(29-21(22)28)12-16-11-17(23(25)26)8-9-18(16)27-13-15-7-5-4-6-14(15)2/h3-9,11-12H,1,10,13H2,2H3/b19-12+
InChIKeyOIQWKOMFSVIHJN-XDHOZWIPSA-N
MW426.52 g/mol
LogP4.87
Rot. Bonds7

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

(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2217592) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2217592
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S
InChIInChI=1S/C21H18N2O4S2/c1-3-10-22-20(24)19(29-21(22)28)12-16-11-17(23(25)26)8-9-18(16)27-13-15-7-5-4-6-14(15)2/h3-9,11-12H,1,10,13H2,2H3/b19-12+
InChIKeyOIQWKOMFSVIHJN-XDHOZWIPSA-N
XLogP4.87
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
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

5-[[2-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2905192
(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205727
(5Z)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205728
(5Z)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205634
3-ethyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3607273
(5Z)-5-[[2-[3-(4-chlorophenoxy)propoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51663632
5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3103724
5-[[2-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3758578
3-methyl-5-[[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4640946
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
5-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891120
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6510691

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2217592) is (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S.
What is the InChIKey of (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OIQWKOMFSVIHJN-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-3-10-22-20(24)19(29-21(22)28)12-16-11-17(23(25)26)8-9-18(16)27-13-15-7-5-4-6-14(15)2/h3-9,11-12H,1,10,13H2,2H3/b19-12+.
What are the key properties of (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 426.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2217592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).