5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

C16H12BrN3O3S — CID 59411212

IUPAC5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@H](CNC(=O)c3ccc(Br)s3)OC2=O)cc1
InChIInChI=1S/C16H12BrN3O3S/c1-18-10-2-4-11(5-3-10)20-9-12(23-16(20)22)8-19-15(21)13-6-7-14(17)24-13/h2-7,12H,8-9H2,(H,19,21)/t12-/m0/s1
InChIKeyLVVUKHGDLBOIAQ-LBPRGKRZSA-N
MW406.26 g/mol
LogP3.82
Rot. Bonds4

About 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide

5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 59411212) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
PubChem CID59411212
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@H](CNC(=O)c3ccc(Br)s3)OC2=O)cc1
InChIInChI=1S/C16H12BrN3O3S/c1-18-10-2-4-11(5-3-10)20-9-12(23-16(20)22)8-19-15(21)13-6-7-14(17)24-13/h2-7,12H,8-9H2,(H,19,21)/t12-/m0/s1
InChIKeyLVVUKHGDLBOIAQ-LBPRGKRZSA-N
XLogP3.82
TPSA63.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777746
5-bromo-N-[[(5S)-2-oxo-3-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58777736
5-bromo-N-[[(5S)-2-oxo-3-[4-(propylamino)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411203
5-bromo-N-[[(5S)-3-[4-[2-(furan-2-yl)-4,5-dihydroimidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25115393
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;5-chloro-N-[[(5S)-2-oxo-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide;propane-1,3-diamine
CID 158011130
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
5-chloro-N-[[2-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58618158
5-methyl-N-[[3-[4-(3-methyl-2,3-dihydropyrrol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142196950
N-[[(5S)-3-[4-[(2-hydroxyacetyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-methylthiophene-2-carboxamide
CID 148860038

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide (CID 59411212) is 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide is [C-]#[N+]c1ccc(N2C[C@H](CNC(=O)c3ccc(Br)s3)OC2=O)cc1.
What is the InChIKey of 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LVVUKHGDLBOIAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c1-18-10-2-4-11(5-3-10)20-9-12(23-16(20)22)8-19-15(21)13-6-7-14(17)24-13/h2-7,12H,8-9H2,(H,19,21)/t12-/m0/s1.
What are the key properties of 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide?
5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 406.26 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(5S)-3-(4-isocyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59411212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).