tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium

C37H34Cl2N3O5S2+ — CID 147448543

IUPACtert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium
SMILESCC(C)(C)[S+](c1ccccc1)c1ccccc1C(O)c1cccn(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2Cl)c1=O
InChIInChI=1S/C37H33Cl2N3O5S2/c1-37(2,3)49(25-10-5-4-6-11-25)31-14-8-7-12-26(31)33(43)27-13-9-19-41(35(27)45)29-16-15-23(20-28(29)38)42-22-24(47-36(42)46)21-40-34(44)30-17-18-32(39)48-30/h4-20,24,33,43H,21-22H2,1-3H3/p+1/t24-,33?,49?/m0/s1
InChIKeyDXPLMAHCIRUZEL-WWCJGBIDSA-O
MW735.74 g/mol
LogP7.88
Rot. Bonds9

About tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium

tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium (PubChem CID 147448543) has the molecular formula C37H34Cl2N3O5S2+ and a molecular weight of 735.74 g/mol. Its IUPAC name is tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium.

Molecular Properties

Compound Nametert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium
PubChem CID147448543
Molecular FormulaC37H34Cl2N3O5S2+
Molecular Weight735.74 g/mol
Exact Mass734.13
IUPAC Nametert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium
SMILESCC(C)(C)[S+](c1ccccc1)c1ccccc1C(O)c1cccn(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2Cl)c1=O
InChIInChI=1S/C37H33Cl2N3O5S2/c1-37(2,3)49(25-10-5-4-6-11-25)31-14-8-7-12-26(31)33(43)27-13-9-19-41(35(27)45)29-16-15-23(20-28(29)38)42-22-24(47-36(42)46)21-40-34(44)30-17-18-32(39)48-30/h4-20,24,33,43H,21-22H2,1-3H3/p+1/t24-,33?,49?/m0/s1
InChIKeyDXPLMAHCIRUZEL-WWCJGBIDSA-O
XLogP7.88
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium with MolForge

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Related Compounds

5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[[(5S)-3-[4-[3-(2-hydroxyethyl)-2-oxo-1-pyridinyl]-3-propylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25143972
5-chloro-N-[[(5S)-3-[4-(3-ethoxy-2-oxo-1-pyridinyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25167065
5-chloro-N-[[2-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58618158
5-chloro-N-[[(5S)-3-[3-methyl-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59410217
5-chloro-N-[[3-[3-chloro-4-(2-methyl-5-oxomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070697
5-chloro-N-[[(5S)-3-[4-[3-(2-hydroxyethyl)-2-oxo-1-pyridinyl]-3,5-dimethylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 25143973
5-chloro-N-[[(5S)-3-[4-[3-(5-hydroxypentyl)-2-oxo-1-pyridinyl]-3-(methoxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 71023696
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
5-chloro-N-[[3-[3-[[hydroxy(phenyl)methyl]amino]-4-piperidin-1-ylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 143436903
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078
5-chloro-N-[[3-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070748

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium?
The IUPAC name of tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium (CID 147448543) is tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium.
What is the SMILES notation for tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium?
The canonical SMILES for tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium is CC(C)(C)[S+](c1ccccc1)c1ccccc1C(O)c1cccn(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2Cl)c1=O.
What is the InChIKey of tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium?
The InChIKey is DXPLMAHCIRUZEL-WWCJGBIDSA-O. The full InChI is InChI=1S/C37H33Cl2N3O5S2/c1-37(2,3)49(25-10-5-4-6-11-25)31-14-8-7-12-26(31)33(43)27-13-9-19-41(35(27)45)29-16-15-23(20-28(29)38)42-22-24(47-36(42)46)21-40-34(44)30-17-18-32(39)48-30/h4-20,24,33,43H,21-22H2,1-3H3/p+1/t24-,33?,49?/m0/s1.
What are the key properties of tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium?
tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium has a molecular weight of 735.74 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[1-[2-chloro-4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-oxo-3-pyridinyl]-hydroxymethyl]phenyl]-phenylsulfanium is sourced from PubChem (CID 147448543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).