(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C19H16BrNO3S — CID 126129538

IUPAC(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C19H16BrNO3S/c20-15-11-14(8-9-16(15)22)12-17-18(23)21(19(24)25-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2/b17-12+
InChIKeyAVKHXVYNADNSAX-SFQUDFHCSA-N
MW418.31 g/mol
LogP4.82
Rot. Bonds5

About (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126129538) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126129538
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C19H16BrNO3S/c20-15-11-14(8-9-16(15)22)12-17-18(23)21(19(24)25-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2/b17-12+
InChIKeyAVKHXVYNADNSAX-SFQUDFHCSA-N
XLogP4.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126141735
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920
(5E)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126153325
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
CID 126136023
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126143225
2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126134572
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1320424
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1317509
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5137209
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135630

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126129538) is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1CCCc1ccccc1.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is AVKHXVYNADNSAX-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H16BrNO3S/c20-15-11-14(8-9-16(15)22)12-17-18(23)21(19(24)25-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2/b17-12+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 418.31 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).