(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13ClN2O6S2 — CID 126341106

IUPAC(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)cc1Cl
InChIInChI=1S/C18H13ClN2O6S2/c1-26-13-4-3-10(8-11(13)19)20-17(23)15(29-18(20)28)7-9-5-12(21(24)25)16(22)14(6-9)27-2/h3-8,22H,1-2H3/b15-7+
InChIKeyYFFYSWVLUGRPSC-VIZOYTHASA-N
MW452.90 g/mol
LogP4.38
Rot. Bonds5

About (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126341106) has the molecular formula C18H13ClN2O6S2 and a molecular weight of 452.90 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126341106
Molecular FormulaC18H13ClN2O6S2
Molecular Weight452.90 g/mol
Exact Mass451.99
IUPAC Name(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)cc1Cl
InChIInChI=1S/C18H13ClN2O6S2/c1-26-13-4-3-10(8-11(13)19)20-17(23)15(29-18(20)28)7-9-5-12(21(24)25)16(22)14(6-9)27-2/h3-8,22H,1-2H3/b15-7+
InChIKeyYFFYSWVLUGRPSC-VIZOYTHASA-N
XLogP4.38
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2875478
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57339763
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902065
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339688
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
(5Z)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339026
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498607
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358244
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871980
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126341106) is (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YFFYSWVLUGRPSC-VIZOYTHASA-N. The full InChI is InChI=1S/C18H13ClN2O6S2/c1-26-13-4-3-10(8-11(13)19)20-17(23)15(29-18(20)28)7-9-5-12(21(24)25)16(22)14(6-9)27-2/h3-8,22H,1-2H3/b15-7+.
What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 452.90 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126341106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).