(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one

C28H22BrN3OS — CID 126023948

IUPAC(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccn2-c2cccc(Br)c2)S/C(=N/c2ccccc2)N1CCc1ccccc1
InChIInChI=1S/C28H22BrN3OS/c29-22-11-7-14-24(19-22)31-17-8-15-25(31)20-26-27(33)32(18-16-21-9-3-1-4-10-21)28(34-26)30-23-12-5-2-6-13-23/h1-15,17,19-20H,16,18H2/b26-20-,30-28+
InChIKeyFYXGWQNTUOMWOE-QTASNMFZSA-N
MW528.48 g/mol
LogP7.09
Rot. Bonds6

About (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126023948) has the molecular formula C28H22BrN3OS and a molecular weight of 528.48 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID126023948
Molecular FormulaC28H22BrN3OS
Molecular Weight528.48 g/mol
Exact Mass527.07
IUPAC Name(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccn2-c2cccc(Br)c2)S/C(=N/c2ccccc2)N1CCc1ccccc1
InChIInChI=1S/C28H22BrN3OS/c29-22-11-7-14-24(19-22)31-17-8-15-25(31)20-26-27(33)32(18-16-21-9-3-1-4-10-21)28(34-26)30-23-12-5-2-6-13-23/h1-15,17,19-20H,16,18H2/b26-20-,30-28+
InChIKeyFYXGWQNTUOMWOE-QTASNMFZSA-N
XLogP7.09
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 57.09
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

5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 4646111
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099
4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126232454
(5E)-3-(furan-2-ylmethyl)-2-phenylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 6343438
5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126097243
3-[2-[(Z)-[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126103524
3-[[(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-methylbenzoic acid
CID 126019774
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047389
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154923
(5Z)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126025956
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 126023948) is (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccn2-c2cccc(Br)c2)S/C(=N/c2ccccc2)N1CCc1ccccc1.
What is the InChIKey of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is FYXGWQNTUOMWOE-QTASNMFZSA-N. The full InChI is InChI=1S/C28H22BrN3OS/c29-22-11-7-14-24(19-22)31-17-8-15-25(31)20-26-27(33)32(18-16-21-9-3-1-4-10-21)28(34-26)30-23-12-5-2-6-13-23/h1-15,17,19-20H,16,18H2/b26-20-,30-28+.
What are the key properties of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 528.48 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126023948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).