4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

C18H12ClN3O6S — CID 137130823

IUPAC4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H12ClN3O6S/c1-28-13-7-9(6-12(15(13)23)22(26)27)8-14-17(25)21-18(29-14)20-16(24)10-2-4-11(19)5-3-10/h2-8,23H,1H3,(H,20,21,24,25)/b14-8-
InChIKeyPSELQDXXRMVUJX-ZSOIEALJSA-N
MW433.83 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide

4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (PubChem CID 137130823) has the molecular formula C18H12ClN3O6S and a molecular weight of 433.83 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
PubChem CID137130823
Molecular FormulaC18H12ClN3O6S
Molecular Weight433.83 g/mol
Exact Mass433.01
IUPAC Name4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
SMILESCOc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H12ClN3O6S/c1-28-13-7-9(6-12(15(13)23)22(26)27)8-14-17(25)21-18(29-14)20-16(24)10-2-4-11(19)5-3-10/h2-8,23H,1H3,(H,20,21,24,25)/b14-8-
InChIKeyPSELQDXXRMVUJX-ZSOIEALJSA-N
XLogP3.36
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130821
N-[(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137124358
N-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130856
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-chloro-2-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137064010
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128980
(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050936
N-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124440
N-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124558
methyl 2-[2-(4-chlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135511500
N-[(5Z)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-chlorobenzamide
CID 137130664
4-chloro-N-[(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137130878
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The IUPAC name of 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide (CID 137130823) is 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide.
What is the SMILES notation for 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The canonical SMILES for 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is COc1cc(/C=C2\S/C(=N/C(=O)c3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
The InChIKey is PSELQDXXRMVUJX-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H12ClN3O6S/c1-28-13-7-9(6-12(15(13)23)22(26)27)8-14-17(25)21-18(29-14)20-16(24)10-2-4-11(19)5-3-10/h2-8,23H,1H3,(H,20,21,24,25)/b14-8-.
What are the key properties of 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide?
4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide has a molecular weight of 433.83 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide is sourced from PubChem (CID 137130823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).