(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C28H25N3OS — CID 21232920

IUPAC(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1
InChIInChI=1S/C28H25N3OS/c1-19-13-15-22(16-14-19)29-28-30(3)27(32)26(33-28)17-24-20(2)31(18-21-9-5-4-6-10-21)25-12-8-7-11-23(24)25/h4-17H,18H2,1-3H3/b26-17+,29-28-
InChIKeyUUMVOQDONJHPSW-GIEPNVOJSA-N
MW451.60 g/mol
LogP6.54
Rot. Bonds4

About (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 21232920) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID21232920
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1
InChIInChI=1S/C28H25N3OS/c1-19-13-15-22(16-14-19)29-28-30(3)27(32)26(33-28)17-24-20(2)31(18-21-9-5-4-6-10-21)25-12-8-7-11-23(24)25/h4-17H,18H2,1-3H3/b26-17+,29-28-
InChIKeyUUMVOQDONJHPSW-GIEPNVOJSA-N
XLogP6.54
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.54
H-Bond Donors ≤ 50
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

2-[3-[(Z)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
CID 1233251
2-[3-[(E)-[2-(4-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetic acid
CID 1233250
ethyl 3-[[5-[[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3374276
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6309679
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476
ethyl 2-[3-[(E)-[2-(4-bromo-3-chlorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetate
CID 126018921
ethyl 3-[[5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4237455
(5Z)-3-methyl-2-(4-methylphenyl)imino-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 88888408
(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137101704
N-(furan-2-ylmethyl)-2-[3-[(Z)-[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]acetamide
CID 86206579
N-[(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126184532

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 21232920) is (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\S/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)C(=O)N2C)cc1.
What is the InChIKey of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is UUMVOQDONJHPSW-GIEPNVOJSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-19-13-15-22(16-14-19)29-28-30(3)27(32)26(33-28)17-24-20(2)31(18-21-9-5-4-6-10-21)25-12-8-7-11-23(24)25/h4-17H,18H2,1-3H3/b26-17+,29-28-.
What are the key properties of (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 451.60 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 21232920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).