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

C20H18BrNOS2 — CID 6528351

IUPAC(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1
InChIInChI=1S/C20H18BrNOS2/c1-2-3-5-14-8-10-17(11-9-14)22-19(23)18(25-20(22)24)13-15-6-4-7-16(21)12-15/h4,6-13H,2-3,5H2,1H3/b18-13-
InChIKeyVUCYRFHUXDFNPI-AQTBWJFISA-N
MW432.41 g/mol
LogP6.20
Rot. Bonds5

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

(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6528351) has the molecular formula C20H18BrNOS2 and a molecular weight of 432.41 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6528351
Molecular FormulaC20H18BrNOS2
Molecular Weight432.41 g/mol
Exact Mass431.00
IUPAC Name(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCc1ccc(N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1
InChIInChI=1S/C20H18BrNOS2/c1-2-3-5-14-8-10-17(11-9-14)22-19(23)18(25-20(22)24)13-15-6-4-7-16(21)12-15/h4,6-13H,2-3,5H2,1H3/b18-13-
InChIKeyVUCYRFHUXDFNPI-AQTBWJFISA-N
XLogP6.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 56.20
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

3-(4-butylphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514380
3-(4-butylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514338
3-(4-butylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515125
methyl 4-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1323739
(5Z)-3-(4-ethylphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528040
(5Z)-5-[(3-bromophenyl)methylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528349
(5Z)-3-(4-bromophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344108
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136423
3-(4-butylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514400
2-[5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4515057
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6528351) is (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCc1ccc(N2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VUCYRFHUXDFNPI-AQTBWJFISA-N. The full InChI is InChI=1S/C20H18BrNOS2/c1-2-3-5-14-8-10-17(11-9-14)22-19(23)18(25-20(22)24)13-15-6-4-7-16(21)12-15/h4,6-13H,2-3,5H2,1H3/b18-13-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 432.41 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-3-(4-butylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).