(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide

C21H28ClN3O5S — CID 166685633

IUPAC(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide
SMILESCC/C=C(\SCCl)C(=O)NCC1CN(c2ccc(N(C=O)CCOCC)cc2)C(=O)O1
InChIInChI=1S/C21H28ClN3O5S/c1-3-5-19(31-14-22)20(27)23-12-18-13-25(21(28)30-18)17-8-6-16(7-9-17)24(15-26)10-11-29-4-2/h5-9,15,18H,3-4,10-14H2,1-2H3,(H,23,27)/b19-5-
InChIKeyVDWCWULIFHTXHE-IPKBDRFQSA-N
MW469.99 g/mol
LogP3.35
Rot. Bonds13

About (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide

(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide (PubChem CID 166685633) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide
PubChem CID166685633
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC Name(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide
SMILESCC/C=C(\SCCl)C(=O)NCC1CN(c2ccc(N(C=O)CCOCC)cc2)C(=O)O1
InChIInChI=1S/C21H28ClN3O5S/c1-3-5-19(31-14-22)20(27)23-12-18-13-25(21(28)30-18)17-8-6-16(7-9-17)24(15-26)10-11-29-4-2/h5-9,15,18H,3-4,10-14H2,1-2H3,(H,23,27)/b19-5-
InChIKeyVDWCWULIFHTXHE-IPKBDRFQSA-N
XLogP3.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-formylanilino]ethyl formate
CID 22298024
N-[4-[(5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-N-(2-ethoxyethyl)formamide
CID 138457877
2-ethoxy-N-[(2-oxo-3-phenyl-1,3-oxazolidin-5-yl)methyl]acetamide
CID 16920412
ethyl 2-oxo-2-[[(5R)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methylamino]acetate
CID 40923689
ethyl 2-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921319
ethyl 4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzoate
CID 14809103
N-[[3-[4-(2-hydroxyethylsulfanyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14011393
N-[[3-(4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 16920543
ethyl 2-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoacetate
CID 16921016
N-[[3-[4-(4-formylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14987724
N-[[3-(4-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pentanamide
CID 16921302
N-[[3-(4-ethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylbutanamide
CID 110328161

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide?
The IUPAC name of (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide (CID 166685633) is (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide.
What is the SMILES notation for (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide?
The canonical SMILES for (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide is CC/C=C(\SCCl)C(=O)NCC1CN(c2ccc(N(C=O)CCOCC)cc2)C(=O)O1.
What is the InChIKey of (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide?
The InChIKey is VDWCWULIFHTXHE-IPKBDRFQSA-N. The full InChI is InChI=1S/C21H28ClN3O5S/c1-3-5-19(31-14-22)20(27)23-12-18-13-25(21(28)30-18)17-8-6-16(7-9-17)24(15-26)10-11-29-4-2/h5-9,15,18H,3-4,10-14H2,1-2H3,(H,23,27)/b19-5-.
What are the key properties of (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide?
(Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide has a molecular weight of 469.99 g/mol, XLogP of 3.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(chloromethylsulfanyl)-N-[[3-[4-[2-ethoxyethyl(formyl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]pent-2-enamide is sourced from PubChem (CID 166685633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).