(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C16H9ClN2O5S — CID 126195160

IUPAC(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(20)5-6-13(9)19(23)24/h1-8,20H/b14-8+
InChIKeyKMAKMDPGTMTITR-RIYZIHGNSA-N
MW376.78 g/mol
LogP4.19
Rot. Bonds3

About (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126195160) has the molecular formula C16H9ClN2O5S and a molecular weight of 376.78 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126195160
Molecular FormulaC16H9ClN2O5S
Molecular Weight376.78 g/mol
Exact Mass375.99
IUPAC Name(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(20)5-6-13(9)19(23)24/h1-8,20H/b14-8+
InChIKeyKMAKMDPGTMTITR-RIYZIHGNSA-N
XLogP4.19
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(4-chlorophenyl)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126205433
(5E)-3-(4-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126194381
(5Z)-3-(4-chlorophenyl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840496
1-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91201701
5-[(2-chlorophenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2867676
(5Z)-3-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840531
methyl (2R)-2-[(5E)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126070514
3-(4-chlorophenyl)-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2861714
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18840263
(5E)-3-(3-chlorophenyl)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126220521
(5Z)-3-(4-chlorophenyl)-5-[(3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840493
(5Z)-5-[[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126278750

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126195160) is (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KMAKMDPGTMTITR-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9ClN2O5S/c17-10-1-3-11(4-2-10)18-15(21)14(25-16(18)22)8-9-7-12(20)5-6-13(9)19(23)24/h1-8,20H/b14-8+.
What are the key properties of (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 376.78 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-chlorophenyl)-5-[(5-hydroxy-2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126195160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).