5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H8BrNOS2 — CID 1353884

IUPAC5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C11H8BrNOS2/c1-13-10(14)9(16-11(13)15)6-7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKeyQNWPUBZZBTWIPC-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.28
Rot. Bonds1

About 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1353884) has the molecular formula C11H8BrNOS2 and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1353884
Molecular FormulaC11H8BrNOS2
Molecular Weight314.23 g/mol
Exact Mass312.92
IUPAC Name5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S
InChIInChI=1S/C11H8BrNOS2/c1-13-10(14)9(16-11(13)15)6-7-2-4-8(12)5-3-7/h2-6H,1H3
InChIKeyQNWPUBZZBTWIPC-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
5-[(4-bromophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350429
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2896088
(5Z)-3-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358323
5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1353884) is 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2ccc(Br)cc2)SC1=S.
What is the InChIKey of 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QNWPUBZZBTWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNOS2/c1-13-10(14)9(16-11(13)15)6-7-2-4-8(12)5-3-7/h2-6H,1H3.
What are the key properties of 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1353884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).