(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C25H17Cl2N3OS — CID 135512076

IUPAC(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H17Cl2N3OS/c26-19-10-6-11-20(23(19)27)28-25-29-24(31)22(32-25)13-17-15-30(14-16-7-2-1-3-8-16)21-12-5-4-9-18(17)21/h1-13,15H,14H2,(H,28,29,31)/b22-13+
InChIKeyHPWYIMKBYVMYBT-LPYMAVHISA-N
MW478.40 g/mol
LogP6.89
Rot. Bonds4

About (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135512076) has the molecular formula C25H17Cl2N3OS and a molecular weight of 478.40 g/mol. Its IUPAC name is (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135512076
Molecular FormulaC25H17Cl2N3OS
Molecular Weight478.40 g/mol
Exact Mass477.05
IUPAC Name(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H17Cl2N3OS/c26-19-10-6-11-20(23(19)27)28-25-29-24(31)22(32-25)13-17-15-30(14-16-7-2-1-3-8-16)21-12-5-4-9-18(17)21/h1-13,15H,14H2,(H,28,29,31)/b22-13+
InChIKeyHPWYIMKBYVMYBT-LPYMAVHISA-N
XLogP6.89
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137050847
(5E)-2-(2,3-dichlorophenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137080033
2-[3-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 137137149
(5Z)-2-(2,3-dichlorophenyl)imino-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444312
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688
(5Z)-2-(2-chlorophenyl)imino-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137060775
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137101704
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137077330

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135512076) is (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(Cl)c2Cl)S/C1=C/c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HPWYIMKBYVMYBT-LPYMAVHISA-N. The full InChI is InChI=1S/C25H17Cl2N3OS/c26-19-10-6-11-20(23(19)27)28-25-29-24(31)22(32-25)13-17-15-30(14-16-7-2-1-3-8-16)21-12-5-4-9-18(17)21/h1-13,15H,14H2,(H,28,29,31)/b22-13+.
What are the key properties of (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 478.40 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135512076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).