4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid

C28H26BrN3O5S — CID 68540537

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid
SMILESCN1CCN(c2ccc(/C=C(/SCc3ccc(Br)cc3)C(=O)c3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H26BrN3O5S/c1-30-12-14-31(15-13-30)24-11-4-20(16-25(24)32(36)37)17-26(38-18-19-2-9-23(29)10-3-19)27(33)21-5-7-22(8-6-21)28(34)35/h2-11,16-17H,12-15,18H2,1H3,(H,34,35)/b26-17+
InChIKeySSOZDZRQRGUCDH-YZSQISJMSA-N
MW596.50 g/mol
LogP5.96
Rot. Bonds9

About 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid (PubChem CID 68540537) has the molecular formula C28H26BrN3O5S and a molecular weight of 596.50 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid
PubChem CID68540537
Molecular FormulaC28H26BrN3O5S
Molecular Weight596.50 g/mol
Exact Mass595.08
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid
SMILESCN1CCN(c2ccc(/C=C(/SCc3ccc(Br)cc3)C(=O)c3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H26BrN3O5S/c1-30-12-14-31(15-13-30)24-11-4-20(16-25(24)32(36)37)17-26(38-18-19-2-9-23(29)10-3-19)27(33)21-5-7-22(8-6-21)28(34)35/h2-11,16-17H,12-15,18H2,1H3,(H,34,35)/b26-17+
InChIKeySSOZDZRQRGUCDH-YZSQISJMSA-N
XLogP5.96
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid (CID 68540537) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid is CN1CCN(c2ccc(/C=C(/SCc3ccc(Br)cc3)C(=O)c3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid?
The InChIKey is SSOZDZRQRGUCDH-YZSQISJMSA-N. The full InChI is InChI=1S/C28H26BrN3O5S/c1-30-12-14-31(15-13-30)24-11-4-20(16-25(24)32(36)37)17-26(38-18-19-2-9-23(29)10-3-19)27(33)21-5-7-22(8-6-21)28(34)35/h2-11,16-17H,12-15,18H2,1H3,(H,34,35)/b26-17+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid has a molecular weight of 596.50 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 68540537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).