3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

C19H14BrNO3S2 — CID 6201076

IUPAC3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C19H14BrNO3S2/c20-14-8-6-12(7-9-14)10-16-18(24)21(19(25)26-16)15(11-17(22)23)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,22,23)/b16-10-
InChIKeyUAABNFJMJNTVBL-YBEGLDIGSA-N
MW448.36 g/mol
LogP4.87
Rot. Bonds5

About 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid

3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 6201076) has the molecular formula C19H14BrNO3S2 and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID6201076
Molecular FormulaC19H14BrNO3S2
Molecular Weight448.36 g/mol
Exact Mass446.96
IUPAC Name3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIInChI=1S/C19H14BrNO3S2/c20-14-8-6-12(7-9-14)10-16-18(24)21(19(25)26-16)15(11-17(22)23)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,22,23)/b16-10-
InChIKeyUAABNFJMJNTVBL-YBEGLDIGSA-N
XLogP4.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
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

(3S)-3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 7559689
2-[(5E)-5-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197718
(3R)-3-[5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoate
CID 6996002
(2S,3R)-2-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoic acid
CID 27436111
2-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197590
2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762003
N-(4-bromophenyl)-2-[4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126234989
ethyl 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197976
2-[(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6517221
2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 4762030
(5E)-5-benzylidene-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6343966
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 6201076) is 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S.
What is the InChIKey of 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is UAABNFJMJNTVBL-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14BrNO3S2/c20-14-8-6-12(7-9-14)10-16-18(24)21(19(25)26-16)15(11-17(22)23)13-4-2-1-3-5-13/h1-10,15H,11H2,(H,22,23)/b16-10-.
What are the key properties of 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 448.36 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 6201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).