O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate

C20H28ClFN4O4S — CID 143613153

IUPACO-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate
SMILESCCCCOC(=S)NCCNc1ccc(N2C[C@H](CNC(=O)C(C)Cl)OC2=O)cc1F
InChIInChI=1S/C20H28ClFN4O4S/c1-3-4-9-29-19(31)24-8-7-23-17-6-5-14(10-16(17)22)26-12-15(30-20(26)28)11-25-18(27)13(2)21/h5-6,10,13,15,23H,3-4,7-9,11-12H2,1-2H3,(H,24,31)(H,25,27)/t13?,15-/m0/s1
InChIKeyIZRSBEQDWYCWHC-WUJWULDRSA-N
MW474.99 g/mol
LogP3.00
Rot. Bonds11

About O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate

O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate (PubChem CID 143613153) has the molecular formula C20H28ClFN4O4S and a molecular weight of 474.99 g/mol. Its IUPAC name is O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate.

Molecular Properties

Compound NameO-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate
PubChem CID143613153
Molecular FormulaC20H28ClFN4O4S
Molecular Weight474.99 g/mol
Exact Mass474.15
IUPAC NameO-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate
SMILESCCCCOC(=S)NCCNc1ccc(N2C[C@H](CNC(=O)C(C)Cl)OC2=O)cc1F
InChIInChI=1S/C20H28ClFN4O4S/c1-3-4-9-29-19(31)24-8-7-23-17-6-5-14(10-16(17)22)26-12-15(30-20(26)28)11-25-18(27)13(2)21/h5-6,10,13,15,23H,3-4,7-9,11-12H2,1-2H3,(H,24,31)(H,25,27)/t13?,15-/m0/s1
InChIKeyIZRSBEQDWYCWHC-WUJWULDRSA-N
XLogP3.00
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15433046
(5S)-3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 58361744
O-methyl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carbothioate
CID 89305750
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[2-[2-(2-hydroxyethoxy)ethyl-methoxyamino]ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89072895
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]-4-(4-methoxyphenyl)butanamide
CID 142898165
N-[2-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]morpholine-4-carboxamide
CID 163813481
3-[4-(2-ethoxyethylamino)-3-fluorophenyl]-5-(methylphosphanylmethyl)-1,3-oxazolidin-2-one
CID 90929049
N-[[(5S)-3-[4-[2-(1,3-dioxoisoindol-2-yl)oxyethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58361767
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
2-methylbutan-2-yl 4-[4-[5-[[(2,2-dichloroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazine-1-carboxylate
CID 143613151
N-[[(5S)-3-[3-fluoro-4-[2-(pyridin-3-ylcarbamothioylamino)ethylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142864449

Frequently Asked Questions

What is the IUPAC name of O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate?
The IUPAC name of O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate (CID 143613153) is O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate.
What is the SMILES notation for O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate?
The canonical SMILES for O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate is CCCCOC(=S)NCCNc1ccc(N2C[C@H](CNC(=O)C(C)Cl)OC2=O)cc1F.
What is the InChIKey of O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate?
The InChIKey is IZRSBEQDWYCWHC-WUJWULDRSA-N. The full InChI is InChI=1S/C20H28ClFN4O4S/c1-3-4-9-29-19(31)24-8-7-23-17-6-5-14(10-16(17)22)26-12-15(30-20(26)28)11-25-18(27)13(2)21/h5-6,10,13,15,23H,3-4,7-9,11-12H2,1-2H3,(H,24,31)(H,25,27)/t13?,15-/m0/s1.
What are the key properties of O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate?
O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate has a molecular weight of 474.99 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl N-[2-[4-[(5S)-5-[(2-chloropropanoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluoroanilino]ethyl]carbamothioate is sourced from PubChem (CID 143613153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).