2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C28H28FN5O7S2 — CID 11215792

IUPAC2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(/C=C5/SC(=S)N(CC(=O)O)C5=O)cc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H28FN5O7S2/c1-40-26(38)30-14-20-15-33(27(39)41-20)19-6-7-22(21(29)13-19)32-10-8-31(9-11-32)18-4-2-17(3-5-18)12-23-25(37)34(16-24(35)36)28(42)43-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,30,38)(H,35,36)/b23-12+/t20-/m0/s1
InChIKeyDLJXISFOWWMTLR-QOOAHNBZSA-N
MW629.69 g/mol
LogP3.12
Rot. Bonds8

About 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 11215792) has the molecular formula C28H28FN5O7S2 and a molecular weight of 629.69 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID11215792
Molecular FormulaC28H28FN5O7S2
Molecular Weight629.69 g/mol
Exact Mass629.14
IUPAC Name2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(/C=C5/SC(=S)N(CC(=O)O)C5=O)cc4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C28H28FN5O7S2/c1-40-26(38)30-14-20-15-33(27(39)41-20)19-6-7-22(21(29)13-19)32-10-8-31(9-11-32)18-4-2-17(3-5-18)12-23-25(37)34(16-24(35)36)28(42)43-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,30,38)(H,35,36)/b23-12+/t20-/m0/s1
InChIKeyDLJXISFOWWMTLR-QOOAHNBZSA-N
XLogP3.12
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.69
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5E)-5-[[4-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 11157807
methyl N-[[(5S)-3-[3-fluoro-4-[4-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11353633
N-[[(5S)-3-[4-[4-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11330151
methyl N-[[(5S)-3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 126494437
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrothiophen-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11477146
methyl N-[[(5S)-3-[3-fluoro-4-[4-(5-nitrofuran-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 11583499
methyl N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 58610310
methyl 3-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-3-oxopropanoate
CID 22943686
methyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 70810531
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
methyl N-[[3-[3-fluoro-4-(1-formyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 75096338

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 11215792) is 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(/C=C5/SC(=S)N(CC(=O)O)C5=O)cc4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DLJXISFOWWMTLR-QOOAHNBZSA-N. The full InChI is InChI=1S/C28H28FN5O7S2/c1-40-26(38)30-14-20-15-33(27(39)41-20)19-6-7-22(21(29)13-19)32-10-8-31(9-11-32)18-4-2-17(3-5-18)12-23-25(37)34(16-24(35)36)28(42)43-23/h2-7,12-13,20H,8-11,14-16H2,1H3,(H,30,38)(H,35,36)/b23-12+/t20-/m0/s1.
What are the key properties of 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 629.69 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[4-[2-fluoro-4-[(5S)-5-[(methoxycarbonylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 11215792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).