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

C19H14Br2ClNO2S2 — CID 126335397

IUPAC(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C19H14Br2ClNO2S2/c1-10(2)25-16-6-3-11(7-14(16)21)8-17-18(24)23(19(26)27-17)12-4-5-13(20)15(22)9-12/h3-10H,1-2H3/b17-8-
InChIKeyCVNVDQKUXOMFID-IUXPMGMMSA-N
MW547.72 g/mol
LogP7.06
Rot. Bonds4

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

(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335397) has the molecular formula C19H14Br2ClNO2S2 and a molecular weight of 547.72 g/mol. Its IUPAC name is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335397
Molecular FormulaC19H14Br2ClNO2S2
Molecular Weight547.72 g/mol
Exact Mass544.85
IUPAC Name(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1Br
InChIInChI=1S/C19H14Br2ClNO2S2/c1-10(2)25-16-6-3-11(7-14(16)21)8-17-18(24)23(19(26)27-17)12-4-5-13(20)15(22)9-12/h3-10H,1-2H3/b17-8-
InChIKeyCVNVDQKUXOMFID-IUXPMGMMSA-N
XLogP7.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 57.06
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

(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335236
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348963
(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350496
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126334441
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347914
(5E)-5-benzylidene-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346229
2-[4-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 126334571
methyl 2-[2-bromo-4-[(Z)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126348020
(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126334098
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351461
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346180
(5E)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358519

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335397) is (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)Oc1ccc(/C=C2\SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CVNVDQKUXOMFID-IUXPMGMMSA-N. The full InChI is InChI=1S/C19H14Br2ClNO2S2/c1-10(2)25-16-6-3-11(7-14(16)21)8-17-18(24)23(19(26)27-17)12-4-5-13(20)15(22)9-12/h3-10H,1-2H3/b17-8-.
What are the key properties of (5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.72 g/mol, XLogP of 7.06, 4 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-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).