(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one

C25H17BrFN3OS — CID 137136603

IUPAC(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H17BrFN3OS/c26-19-5-7-21(8-6-19)28-25-29-24(31)23(32-25)14-16-4-9-22-18(12-16)10-11-30(22)15-17-2-1-3-20(27)13-17/h1-14H,15H2,(H,28,29,31)/b23-14+
InChIKeyYRTHNUCZQLVPLM-OEAKJJBVSA-N
MW506.40 g/mol
LogP6.48
Rot. Bonds4

About (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 137136603) has the molecular formula C25H17BrFN3OS and a molecular weight of 506.40 g/mol. Its IUPAC name is (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID137136603
Molecular FormulaC25H17BrFN3OS
Molecular Weight506.40 g/mol
Exact Mass505.03
IUPAC Name(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIInChI=1S/C25H17BrFN3OS/c26-19-5-7-21(8-6-19)28-25-29-24(31)23(32-25)14-16-4-9-22-18(12-16)10-11-30(22)15-17-2-1-3-20(27)13-17/h1-14H,15H2,(H,28,29,31)/b23-14+
InChIKeyYRTHNUCZQLVPLM-OEAKJJBVSA-N
XLogP6.48
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.48
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-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one
CID 137117399
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
(5E)-2-(4-bromophenyl)imino-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135761059
5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255660
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126227139
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134
5-bromo-1-[(3-fluorophenyl)methyl]indole
CID 4284704
(5E)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126230716
(5Z)-5-[(4-bromophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135527492
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642512
(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2-(4-bromophenyl)imino-1,3-thiazolidin-4-one
CID 137155688

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one (CID 137136603) is (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1.
What is the InChIKey of (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YRTHNUCZQLVPLM-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H17BrFN3OS/c26-19-5-7-21(8-6-19)28-25-29-24(31)23(32-25)14-16-4-9-22-18(12-16)10-11-30(22)15-17-2-1-3-20(27)13-17/h1-14H,15H2,(H,28,29,31)/b23-14+.
What are the key properties of (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 506.40 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-bromophenyl)imino-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137136603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).