3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C21H17BrNO4S2- — CID 5046213

IUPAC3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1ccc(COc2ccc(Br)cc2C=C2SC(=S)N(CCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C21H18BrNO4S2/c1-13-2-4-14(5-3-13)12-27-17-7-6-16(22)10-15(17)11-18-20(26)23(21(28)29-18)9-8-19(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/p-1
InChIKeyBQYLCQJVCWVDKY-UHFFFAOYSA-M
MW491.41 g/mol
LogP3.68
Rot. Bonds7

About 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 5046213) has the molecular formula C21H17BrNO4S2- and a molecular weight of 491.41 g/mol. Its IUPAC name is 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID5046213
Molecular FormulaC21H17BrNO4S2-
Molecular Weight491.41 g/mol
Exact Mass489.98
IUPAC Name3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCc1ccc(COc2ccc(Br)cc2C=C2SC(=S)N(CCC(=O)[O-])C2=O)cc1
InChIInChI=1S/C21H18BrNO4S2/c1-13-2-4-14(5-3-13)12-27-17-7-6-16(22)10-15(17)11-18-20(26)23(21(28)29-18)9-8-19(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/p-1
InChIKeyBQYLCQJVCWVDKY-UHFFFAOYSA-M
XLogP3.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.68
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-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2186214
3-[5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5122704
2-[(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1326684
ethyl 6-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196217
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870986
2-[4-bromo-2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2285478
3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 16628799
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294146
ethyl 3-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198808
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075764
butyl 2-[(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19183325

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 5046213) is 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is Cc1ccc(COc2ccc(Br)cc2C=C2SC(=S)N(CCC(=O)[O-])C2=O)cc1.
What is the InChIKey of 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is BQYLCQJVCWVDKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18BrNO4S2/c1-13-2-4-14(5-3-13)12-27-17-7-6-16(22)10-15(17)11-18-20(26)23(21(28)29-18)9-8-19(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/p-1.
What are the key properties of 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 491.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 5046213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).