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

C19H16BrNO4S2 — CID 1309997

IUPAC(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC
InChIInChI=1S/C19H16BrNO4S2/c1-23-14-9-4-11(16(24-2)17(14)25-3)10-15-18(22)21(19(26)27-15)13-7-5-12(20)6-8-13/h4-10H,1-3H3/b15-10-
InChIKeyKKIRUFFSDICSQP-GDNBJRDFSA-N
MW466.38 g/mol
LogP4.88
Rot. Bonds5

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

(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 1309997) has the molecular formula C19H16BrNO4S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID1309997
Molecular FormulaC19H16BrNO4S2
Molecular Weight466.38 g/mol
Exact Mass464.97
IUPAC Name(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC
InChIInChI=1S/C19H16BrNO4S2/c1-23-14-9-4-11(16(24-2)17(14)25-3)10-15-18(22)21(19(26)27-15)13-7-5-12(20)6-8-13/h4-10H,1-3H3/b15-10-
InChIKeyKKIRUFFSDICSQP-GDNBJRDFSA-N
XLogP4.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
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

3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18773985
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252191
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5Z)-3-(4-bromophenyl)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355448
3-(2,4-dimethoxyphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4515079
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
2,3-dimethoxy-6-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 122714052
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3825234
(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 134103556

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 1309997) is (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KKIRUFFSDICSQP-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16BrNO4S2/c1-23-14-9-4-11(16(24-2)17(14)25-3)10-15-18(22)21(19(26)27-15)13-7-5-12(20)6-8-13/h4-10H,1-3H3/b15-10-.
What are the key properties of (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 466.38 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1309997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).