4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid

C24H19BrO3S2 — CID 52947070

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid
SMILESCSc1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19BrO3S2/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+
InChIKeyZYWGGRBKDWXNEV-HYARGMPZSA-N
MW499.45 g/mol
LogP7.03
Rot. Bonds8

About 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid (PubChem CID 52947070) has the molecular formula C24H19BrO3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid
PubChem CID52947070
Molecular FormulaC24H19BrO3S2
Molecular Weight499.45 g/mol
Exact Mass498.00
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid
SMILESCSc1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19BrO3S2/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+
InChIKeyZYWGGRBKDWXNEV-HYARGMPZSA-N
XLogP7.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid (CID 52947070) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid is CSc1ccc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is ZYWGGRBKDWXNEV-HYARGMPZSA-N. The full InChI is InChI=1S/C24H19BrO3S2/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 499.45 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52947070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).