4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide

C20H17BrN2O3S2 — CID 2770726

IUPAC4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)Nc1cccc(O)c1
InChIInChI=1S/C20H17BrN2O3S2/c21-14-5-1-4-13(10-14)11-17-19(26)23(20(27)28-17)9-3-8-18(25)22-15-6-2-7-16(24)12-15/h1-2,4-7,10-12,24H,3,8-9H2,(H,22,25)
InChIKeyWVSZERIXPBVHTQ-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.77
Rot. Bonds6

About 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide

4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide (PubChem CID 2770726) has the molecular formula C20H17BrN2O3S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
PubChem CID2770726
Molecular FormulaC20H17BrN2O3S2
Molecular Weight477.41 g/mol
Exact Mass475.99
IUPAC Name4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)Nc1cccc(O)c1
InChIInChI=1S/C20H17BrN2O3S2/c21-14-5-1-4-13(10-14)11-17-19(26)23(20(27)28-17)9-3-8-18(25)22-15-6-2-7-16(24)12-15/h1-2,4-7,10-12,24H,3,8-9H2,(H,22,25)
InChIKeyWVSZERIXPBVHTQ-UHFFFAOYSA-N
XLogP4.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630132
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide
CID 2770228
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 4755735
3-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-chlorophenyl)propanamide
CID 6201151
N-(3-bromophenyl)-4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2894967
4-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)butanamide
CID 16630098
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 3142972
3-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 4755720
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
N-(3-hydroxyphenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1359262
N-(3-bromophenyl)-3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1345117
6-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3357926

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide?
The IUPAC name of 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide (CID 2770726) is 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide?
The canonical SMILES for 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide is O=C(CCCN1C(=O)C(=Cc2cccc(Br)c2)SC1=S)Nc1cccc(O)c1.
What is the InChIKey of 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide?
The InChIKey is WVSZERIXPBVHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S2/c21-14-5-1-4-13(10-14)11-17-19(26)23(20(27)28-17)9-3-8-18(25)22-15-6-2-7-16(24)12-15/h1-2,4-7,10-12,24H,3,8-9H2,(H,22,25).
What are the key properties of 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide?
4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide has a molecular weight of 477.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-hydroxyphenyl)butanamide is sourced from PubChem (CID 2770726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).