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

C22H18BrN3OS — CID 137047389

IUPAC(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(Br)c3)S2)cc1
InChIInChI=1S/C22H18BrN3OS/c1-2-15-8-10-17(11-9-15)24-22-25-21(27)20(28-22)14-19-7-4-12-26(19)18-6-3-5-16(23)13-18/h3-14H,2H2,1H3,(H,24,25,27)/b20-14-
InChIKeySMTINAXHUOJJQV-ZHZULCJRSA-N
MW452.38 g/mol
LogP5.69
Rot. Bonds4

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

(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137047389) has the molecular formula C22H18BrN3OS and a molecular weight of 452.38 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137047389
Molecular FormulaC22H18BrN3OS
Molecular Weight452.38 g/mol
Exact Mass451.04
IUPAC Name(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(Br)c3)S2)cc1
InChIInChI=1S/C22H18BrN3OS/c1-2-15-8-10-17(11-9-15)24-22-25-21(27)20(28-22)14-19-7-4-12-26(19)18-6-3-5-16(23)13-18/h3-14H,2H2,1H3,(H,24,25,27)/b20-14-
InChIKeySMTINAXHUOJJQV-ZHZULCJRSA-N
XLogP5.69
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137129194
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6516566
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047395
(5Z)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137023087
(5Z)-2-(4-fluorophenyl)imino-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136815080
5-[(4-ethylphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135473662
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135475747
5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135523188
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137059509
(5Z)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137131340
(5Z)-2-(4-ethylphenyl)imino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522809

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one (CID 137047389) is (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cccn3-c3cccc(Br)c3)S2)cc1.
What is the InChIKey of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SMTINAXHUOJJQV-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H18BrN3OS/c1-2-15-8-10-17(11-9-15)24-22-25-21(27)20(28-22)14-19-7-4-12-26(19)18-6-3-5-16(23)13-18/h3-14H,2H2,1H3,(H,24,25,27)/b20-14-.
What are the key properties of (5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 452.38 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 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]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137047389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).