(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

C16H13BrN2OS2 — CID 137035811

IUPAC(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2sccc2C)S1
InChIInChI=1S/C16H13BrN2OS2/c1-9-5-6-21-13(9)8-14-15(20)19-16(22-14)18-12-4-3-11(17)7-10(12)2/h3-8H,1-2H3,(H,18,19,20)/b14-8-
InChIKeyDAEIUFVNBNESCZ-ZSOIEALJSA-N
MW393.33 g/mol
LogP5.02
Rot. Bonds2

About (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137035811) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137035811
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC Name(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2sccc2C)S1
InChIInChI=1S/C16H13BrN2OS2/c1-9-5-6-21-13(9)8-14-15(20)19-16(22-14)18-12-4-3-11(17)7-10(12)2/h3-8H,1-2H3,(H,18,19,20)/b14-8-
InChIKeyDAEIUFVNBNESCZ-ZSOIEALJSA-N
XLogP5.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.02
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

(5Z)-2-(4-chlorophenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135435735
(5E)-2-(4-bromo-2-methylphenyl)imino-5-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135494750
(5Z)-2-(4-ethylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628694
(5E)-5-[(3-bromophenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135404457
(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137020335
(5Z)-2-cyclohexylimino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135889358
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172125
(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137089519
(5Z)-5-[(4-bromophenyl)methylidene]-2-(2,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135421066
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137172127
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1269595
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118704

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 137035811) is (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2sccc2C)S1.
What is the InChIKey of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is DAEIUFVNBNESCZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c1-9-5-6-21-13(9)8-14-15(20)19-16(22-14)18-12-4-3-11(17)7-10(12)2/h3-8H,1-2H3,(H,18,19,20)/b14-8-.
What are the key properties of (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 393.33 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-2-methylphenyl)imino-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).