propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C18H20BrNO5S2 — CID 19183166

IUPACpropyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C18H20BrNO5S2/c1-4-7-25-15(21)5-6-20-17(22)14(27-18(20)26)10-11-8-12(19)16(24-3)13(9-11)23-2/h8-10H,4-7H2,1-3H3/b14-10-
InChIKeyRLVZHAUFOVXWJP-UVTDQMKNSA-N
MW474.40 g/mol
LogP4.01
Rot. Bonds8

About propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19183166) has the molecular formula C18H20BrNO5S2 and a molecular weight of 474.40 g/mol. Its IUPAC name is propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namepropyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID19183166
Molecular FormulaC18H20BrNO5S2
Molecular Weight474.40 g/mol
Exact Mass473.00
IUPAC Namepropyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCCOC(=O)CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S
InChIInChI=1S/C18H20BrNO5S2/c1-4-7-25-15(21)5-6-20-17(22)14(27-18(20)26)10-11-8-12(19)16(24-3)13(9-11)23-2/h8-10H,4-7H2,1-3H3/b14-10-
InChIKeyRLVZHAUFOVXWJP-UVTDQMKNSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

propyl 3-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182418
propyl 4-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199529
propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198914
methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198590
ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196104
5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911218
propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199552
propyl 4-[(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199543
propyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199541
propyl 3-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182737
propyl 4-[(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199538
methyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195890

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19183166) is propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCCOC(=O)CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OC)c2)SC1=S.
What is the InChIKey of propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is RLVZHAUFOVXWJP-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H20BrNO5S2/c1-4-7-25-15(21)5-6-20-17(22)14(27-18(20)26)10-11-8-12(19)16(24-3)13(9-11)23-2/h8-10H,4-7H2,1-3H3/b14-10-.
What are the key properties of propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 474.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19183166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).