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

C24H23FN4O5S — CID 87521160

IUPAC[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESO=C(S)NCC1CN(c2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H23FN4O5S/c25-18-12-16(29-14-17(33-24(29)32)13-26-23(31)35)5-6-19(18)27-7-9-28(10-8-27)22(30)21-11-15-3-1-2-4-20(15)34-21/h1-6,11-12,17H,7-10,13-14H2,(H2,26,31,35)
InChIKeyUNPXHVNZJKOREE-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.50
Rot. Bonds5

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

[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid (PubChem CID 87521160) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.

Molecular Properties

Compound Name[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
PubChem CID87521160
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESO=C(S)NCC1CN(c2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C24H23FN4O5S/c25-18-12-16(29-14-17(33-24(29)32)13-26-23(31)35)5-6-19(18)27-7-9-28(10-8-27)22(30)21-11-15-3-1-2-4-20(15)34-21/h1-6,11-12,17H,7-10,13-14H2,(H2,26,31,35)
InChIKeyUNPXHVNZJKOREE-UHFFFAOYSA-N
XLogP3.50
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.50
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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Related Compounds

[(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
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
5-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbonyl]-1,2-oxazole-3-carboxamide
CID 15541044
benzyl 4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 67054838
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[(5S)-3-[3-fluoro-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58862068
N-[[(5S)-3-[4-[4-(2-aminoethanethioyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 10049961
N-[[(5S)-3-[3-fluoro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508562
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
ethyl 4-[2-fluoro-4-[2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 22140974
3-[4-[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 145237995
S-methyl N-[[(5S)-3-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 86645375

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The IUPAC name of [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid (CID 87521160) is [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.
What is the SMILES notation for [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The canonical SMILES for [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is O=C(S)NCC1CN(c2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The InChIKey is UNPXHVNZJKOREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c25-18-12-16(29-14-17(33-24(29)32)13-26-23(31)35)5-6-19(18)27-7-9-28(10-8-27)22(30)21-11-15-3-1-2-4-20(15)34-21/h1-6,11-12,17H,7-10,13-14H2,(H2,26,31,35).
What are the key properties of [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
[3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid has a molecular weight of 498.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is sourced from PubChem (CID 87521160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).