(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C27H17Cl2IN2O2S — CID 137080951

IUPAC(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C27H17Cl2IN2O2S/c28-20-9-4-10-22(25(20)29)31-27-32-26(33)24(35-27)14-16-11-12-23(21(30)13-16)34-15-18-7-3-6-17-5-1-2-8-19(17)18/h1-14H,15H2,(H,31,32,33)/b24-14+
InChIKeyZSJNCIKADROQTN-ZVHZXABRSA-N
MW631.32 g/mol
LogP8.22
Rot. Bonds5

About (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137080951) has the molecular formula C27H17Cl2IN2O2S and a molecular weight of 631.32 g/mol. Its IUPAC name is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137080951
Molecular FormulaC27H17Cl2IN2O2S
Molecular Weight631.32 g/mol
Exact Mass629.94
IUPAC Name(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C27H17Cl2IN2O2S/c28-20-9-4-10-22(25(20)29)31-27-32-26(33)24(35-27)14-16-11-12-23(21(30)13-16)34-15-18-7-3-6-17-5-1-2-8-19(17)18/h1-14H,15H2,(H,31,32,33)/b24-14+
InChIKeyZSJNCIKADROQTN-ZVHZXABRSA-N
XLogP8.22
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.32
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2,3-dichlorophenyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137101707
(5E)-2-(4-fluorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081058
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135832996
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 136715234
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidin-4-one
CID 137081160
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzonitrile
CID 137107647
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136715861
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137077379
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136436
(5E)-2-(2,3-dichlorophenyl)imino-5-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080793
(5E)-2-(2,3-dichlorophenyl)imino-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 135603025
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135422689

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 137080951) is (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1ccc(OCc2cccc3ccccc23)c(I)c1.
What is the InChIKey of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZSJNCIKADROQTN-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H17Cl2IN2O2S/c28-20-9-4-10-22(25(20)29)31-27-32-26(33)24(35-27)14-16-11-12-23(21(30)13-16)34-15-18-7-3-6-17-5-1-2-8-19(17)18/h1-14H,15H2,(H,31,32,33)/b24-14+.
What are the key properties of (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 631.32 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2,3-dichlorophenyl)imino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137080951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).