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

C25H18BrN3OS — CID 137155688

IUPAC(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H18BrN3OS/c26-19-10-12-20(13-11-19)27-25-28-24(30)23(31-25)14-18-16-29(15-17-6-2-1-3-7-17)22-9-5-4-8-21(18)22/h1-14,16H,15H2,(H,27,28,30)/b23-14-
InChIKeyLSCLNVUDNNENRR-UCQKPKSFSA-N
MW488.41 g/mol
LogP6.34
Rot. Bonds4

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

(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137155688) has the molecular formula C25H18BrN3OS and a molecular weight of 488.41 g/mol. Its IUPAC name is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
PubChem CID137155688
Molecular FormulaC25H18BrN3OS
Molecular Weight488.41 g/mol
Exact Mass487.04
IUPAC Name(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H18BrN3OS/c26-19-10-12-20(13-11-19)27-25-28-24(30)23(31-25)14-18-16-29(15-17-6-2-1-3-7-17)22-9-5-4-8-21(18)22/h1-14,16H,15H2,(H,27,28,30)/b23-14-
InChIKeyLSCLNVUDNNENRR-UCQKPKSFSA-N
XLogP6.34
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 56.34
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-benzylindol-3-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071942
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135435729
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137072050
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137071853
(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137071677
5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135439420
(5E)-5-[(1-benzylindol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135512076
(5Z)-5-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162296
2-[4-[[5-[[1-(carboxymethyl)indol-3-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetic acid
CID 140534383
(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 135641124
2-[3-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 135502859
(5E)-2-(4-ethoxyphenyl)imino-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137079546

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one (CID 137155688) is (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is LSCLNVUDNNENRR-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H18BrN3OS/c26-19-10-12-20(13-11-19)27-25-28-24(30)23(31-25)14-18-16-29(15-17-6-2-1-3-7-17)22-9-5-4-8-21(18)22/h1-14,16H,15H2,(H,27,28,30)/b23-14-.
What are the key properties of (5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 488.41 g/mol, XLogP of 6.34, 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-(4-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137155688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).