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

C27H23N3OS — CID 137072050

IUPAC(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1C
InChIInChI=1S/C27H23N3OS/c1-18-12-13-22(14-19(18)2)28-27-29-26(31)25(32-27)15-21-17-30(16-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-15,17H,16H2,1-2H3,(H,28,29,31)/b25-15-
InChIKeyZQDHKIZHMPOARN-MYYYXRDXSA-N
MW437.57 g/mol
LogP6.20
Rot. Bonds4

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

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137072050) has the molecular formula C27H23N3OS and a molecular weight of 437.57 g/mol. Its IUPAC name is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137072050
Molecular FormulaC27H23N3OS
Molecular Weight437.57 g/mol
Exact Mass437.16
IUPAC Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1C
InChIInChI=1S/C27H23N3OS/c1-18-12-13-22(14-19(18)2)28-27-29-26(31)25(32-27)15-21-17-30(16-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-15,17H,16H2,1-2H3,(H,28,29,31)/b25-15-
InChIKeyZQDHKIZHMPOARN-MYYYXRDXSA-N
XLogP6.20
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.20
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

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 136825986
(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-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135512076
(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 135641124
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137118850
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546
methyl 4-[[(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137071864

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137072050) is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1ccc(/N=C2\NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)cc1C.
What is the InChIKey of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZQDHKIZHMPOARN-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H23N3OS/c1-18-12-13-22(14-19(18)2)28-27-29-26(31)25(32-27)15-21-17-30(16-20-8-4-3-5-9-20)24-11-7-6-10-23(21)24/h3-15,17H,16H2,1-2H3,(H,28,29,31)/b25-15-.
What are the key properties of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 437.57 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137072050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).