2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C16H12BrN3O2S3 — CID 1371463

IUPAC2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)n1
InChIInChI=1S/C16H12BrN3O2S3/c1-9-8-24-15(18-9)19-13(21)7-20-14(22)12(25-16(20)23)6-10-3-2-4-11(17)5-10/h2-6,8H,7H2,1H3,(H,18,19,21)
InChIKeyQFZLDUUXBGAFHF-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.05
Rot. Bonds4

About 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1371463) has the molecular formula C16H12BrN3O2S3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID1371463
Molecular FormulaC16H12BrN3O2S3
Molecular Weight454.40 g/mol
Exact Mass452.93
IUPAC Name2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)n1
InChIInChI=1S/C16H12BrN3O2S3/c1-9-8-24-15(18-9)19-13(21)7-20-14(22)12(25-16(20)23)6-10-3-2-4-11(17)5-10/h2-6,8H,7H2,1H3,(H,18,19,21)
InChIKeyQFZLDUUXBGAFHF-UHFFFAOYSA-N
XLogP4.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-methyl-1,3-thiazol-2-yl)-2-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2270662
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3142979
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 4755727
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 1371403
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 4755720
2-[(5E)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126377991
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 1371302
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16629010
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 1371463) is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CN2C(=O)C(=Cc3cccc(Br)c3)SC2=S)n1.
What is the InChIKey of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QFZLDUUXBGAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S3/c1-9-8-24-15(18-9)19-13(21)7-20-14(22)12(25-16(20)23)6-10-3-2-4-11(17)5-10/h2-6,8H,7H2,1H3,(H,18,19,21).
What are the key properties of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 454.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1371463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).