2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H12ClN3O6S — CID 137062988

IUPAC2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1
InChIInChI=1S/C18H12ClN3O6S/c19-13-8-11(22(26)27)4-5-14(13)20-18-21-17(25)15(29-18)7-10-2-1-3-12(6-10)28-9-16(23)24/h1-8H,9H2,(H,23,24)(H,20,21,25)/b15-7+
InChIKeyIWPBTYIETZJSPE-VIZOYTHASA-N
MW433.83 g/mol
LogP3.60
Rot. Bonds6

About 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137062988) has the molecular formula C18H12ClN3O6S and a molecular weight of 433.83 g/mol. Its IUPAC name is 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID137062988
Molecular FormulaC18H12ClN3O6S
Molecular Weight433.83 g/mol
Exact Mass433.01
IUPAC Name2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1
InChIInChI=1S/C18H12ClN3O6S/c19-13-8-11(22(26)27)4-5-14(13)20-18-21-17(25)15(29-18)7-10-2-1-3-12(6-10)28-9-16(23)24/h1-8H,9H2,(H,23,24)(H,20,21,25)/b15-7+
InChIKeyIWPBTYIETZJSPE-VIZOYTHASA-N
XLogP3.60
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.60
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

(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020092
2-[2,6-dibromo-4-[(E)-[2-(2-bromo-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063187
2-[2-bromo-4-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137063225
2-[3-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948159
3-[3-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135948155
(5Z)-2-(4-chlorophenyl)imino-5-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137073549
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135426164
(5E)-2-(2-chloro-4-nitrophenyl)imino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020059
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063329
[3-[(E)-[2-(2-methyl-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 137063447
(5E)-2-(4-chloro-2-nitrophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063445
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 137063764

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137062988) is 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C2/S/C(=N/c3ccc([N+](=O)[O-])cc3Cl)NC2=O)c1.
What is the InChIKey of 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is IWPBTYIETZJSPE-VIZOYTHASA-N. The full InChI is InChI=1S/C18H12ClN3O6S/c19-13-8-11(22(26)27)4-5-14(13)20-18-21-17(25)15(29-18)7-10-2-1-3-12(6-10)28-9-16(23)24/h1-8H,9H2,(H,23,24)(H,20,21,25)/b15-7+.
What are the key properties of 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 433.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[2-(2-chloro-4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137062988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).