(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11BrClNO2S2 — CID 126338221

IUPAC(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O
InChIInChI=1S/C17H11BrClNO2S2/c1-22-14-5-3-2-4-10(14)8-15-16(21)20(17(23)24-15)11-6-7-12(18)13(19)9-11/h2-9H,1H3/b15-8-
InChIKeyPYJNTMWOWUERCC-NVNXTCNLSA-N
MW440.77 g/mol
LogP5.52
Rot. Bonds3

About (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338221) has the molecular formula C17H11BrClNO2S2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126338221
Molecular FormulaC17H11BrClNO2S2
Molecular Weight440.77 g/mol
Exact Mass438.91
IUPAC Name(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1/C=C1\SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O
InChIInChI=1S/C17H11BrClNO2S2/c1-22-14-5-3-2-4-10(14)8-15-16(21)20(17(23)24-15)11-6-7-12(18)13(19)9-11/h2-9H,1H3/b15-8-
InChIKeyPYJNTMWOWUERCC-NVNXTCNLSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5Z)-3-(3-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394395
(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346229
(5E)-3-(4-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350003
(5Z)-3-(2-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6176686
(5E)-3-(4-aminophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 82030979
(5E)-3-(3-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1418273
3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3454691
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349595
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3674125
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341020
(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026979
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338221) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1/C=C1\SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O.
What is the InChIKey of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PYJNTMWOWUERCC-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11BrClNO2S2/c1-22-14-5-3-2-4-10(14)8-15-16(21)20(17(23)24-15)11-6-7-12(18)13(19)9-11/h2-9H,1H3/b15-8-.
What are the key properties of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.77 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).