tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

C19H26N4O5S — CID 173214393

IUPACtert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCn1c(=NOC)sc2cc(N3CC(CNC(=O)OC(C)(C)C)OC3=O)ccc21
InChIInChI=1S/C19H26N4O5S/c1-6-22-14-8-7-12(9-15(14)29-16(22)21-26-5)23-11-13(27-18(23)25)10-20-17(24)28-19(2,3)4/h7-9,13H,6,10-11H2,1-5H3,(H,20,24)
InChIKeyZAVKXMHBDAPENS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate

tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (PubChem CID 173214393) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
PubChem CID173214393
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Nametert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
SMILESCCn1c(=NOC)sc2cc(N3CC(CNC(=O)OC(C)(C)C)OC3=O)ccc21
InChIInChI=1S/C19H26N4O5S/c1-6-22-14-8-7-12(9-15(14)29-16(22)21-26-5)23-11-13(27-18(23)25)10-20-17(24)28-19(2,3)4/h7-9,13H,6,10-11H2,1-5H3,(H,20,24)
InChIKeyZAVKXMHBDAPENS-UHFFFAOYSA-N
XLogP3.03
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 173214204
N-[[(5S)-3-[(2E)-2-ethoxyimino-3-ethyl-1,3-benzothiazol-6-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11314944
acetyl acetate;N-[[(5S)-3-(2-methoxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173214372
tert-butyl N-[[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 67539880
N-[[3-(2-hydroxyimino-3-methyl-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 173214620
methyl N-[[3-(2-methoxyimino-1-methyl-3,4-dihydroquinolin-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72791269
tert-butyl N-[[(5S)-3-(3-fluoro-4-piperazin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;formaldehyde
CID 91500548
tert-butyl N-[[(5S)-3-[4-[4-[(5S)-5-[(dimethylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 10053177
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
tert-butyl N-[2-[(5S)-3-(4-amino-3-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
CID 139751877
tert-butyl N-[2-[[3-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylamino]-2-oxoethyl]carbamate
CID 174280642
tert-butyl N-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]carbamate
CID 139949494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate (CID 173214393) is tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is CCn1c(=NOC)sc2cc(N3CC(CNC(=O)OC(C)(C)C)OC3=O)ccc21.
What is the InChIKey of tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
The InChIKey is ZAVKXMHBDAPENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-6-22-14-8-7-12(9-15(14)29-16(22)21-26-5)23-11-13(27-18(23)25)10-20-17(24)28-19(2,3)4/h7-9,13H,6,10-11H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate?
tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate has a molecular weight of 422.51 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-ethyl-2-methoxyimino-1,3-benzothiazol-6-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate is sourced from PubChem (CID 173214393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).