[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid

C25H25FN4O5S — CID 87527544

IUPAC[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESCc1c(N2C[C@H](CNC(=O)S)OC2=O)ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F
InChIInChI=1S/C25H25FN4O5S/c1-15-18(30-14-17(34-25(30)33)13-27-24(32)36)6-7-19(22(15)26)28-8-10-29(11-9-28)23(31)21-12-16-4-2-3-5-20(16)35-21/h2-7,12,17H,8-11,13-14H2,1H3,(H2,27,32,36)/t17-/m0/s1
InChIKeyWGVVATGKHLSLTJ-KRWDZBQOSA-N
MW512.56 g/mol
LogP3.81
Rot. Bonds5

About [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid

[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid (PubChem CID 87527544) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.

Molecular Properties

Compound Name[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
PubChem CID87527544
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESCc1c(N2C[C@H](CNC(=O)S)OC2=O)ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F
InChIInChI=1S/C25H25FN4O5S/c1-15-18(30-14-17(34-25(30)33)13-27-24(32)36)6-7-19(22(15)26)28-8-10-29(11-9-28)23(31)21-12-16-4-2-3-5-20(16)35-21/h2-7,12,17H,8-11,13-14H2,1H3,(H2,27,32,36)/t17-/m0/s1
InChIKeyWGVVATGKHLSLTJ-KRWDZBQOSA-N
XLogP3.81
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The IUPAC name of [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid (CID 87527544) is [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.
What is the SMILES notation for [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The canonical SMILES for [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is Cc1c(N2C[C@H](CNC(=O)S)OC2=O)ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F.
What is the InChIKey of [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The InChIKey is WGVVATGKHLSLTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-15-18(30-14-17(34-25(30)33)13-27-24(32)36)6-7-19(22(15)26)28-8-10-29(11-9-28)23(31)21-12-16-4-2-3-5-20(16)35-21/h2-7,12,17H,8-11,13-14H2,1H3,(H2,27,32,36)/t17-/m0/s1.
What are the key properties of [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
[(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid has a molecular weight of 512.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluoro-2-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is sourced from PubChem (CID 87527544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).