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

C18H20BrNO3S2 — CID 126339937

IUPAC(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OC
InChIInChI=1S/C18H20BrNO3S2/c1-22-14-9-11(8-13(19)16(14)23-2)10-15-17(21)20(18(24)25-15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b15-10-
InChIKeyWESRTENDZYPYMJ-GDNBJRDFSA-N
MW442.40 g/mol
LogP5.00
Rot. Bonds4

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

(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339937) has the molecular formula C18H20BrNO3S2 and a molecular weight of 442.40 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126339937
Molecular FormulaC18H20BrNO3S2
Molecular Weight442.40 g/mol
Exact Mass441.01
IUPAC Name(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OC
InChIInChI=1S/C18H20BrNO3S2/c1-22-14-9-11(8-13(19)16(14)23-2)10-15-17(21)20(18(24)25-15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b15-10-
InChIKeyWESRTENDZYPYMJ-GDNBJRDFSA-N
XLogP5.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
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

methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126344671
3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 3851597
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 126095210
(5E)-3-cyclohexyl-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870992
(5Z)-3-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319266
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911218
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511887
(5Z)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650336
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
methyl 2-[5-bromo-4-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126333041
5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3981808
3-cyclohexyl-5-[(2-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2859853

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339937) is (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WESRTENDZYPYMJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20BrNO3S2/c1-22-14-9-11(8-13(19)16(14)23-2)10-15-17(21)20(18(24)25-15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3/b15-10-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 442.40 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).