N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide

C16H17ClN4O5S — CID 135721759

IUPACN-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
SMILESO=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H17ClN4O5S/c17-11-4-3-9(21(24)25)6-12(11)19-14(22)7-13-15(23)20-16(27-13)18-8-10-2-1-5-26-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,19,22)(H,18,20,23)/t10-,13+/m0/s1
InChIKeyNHRBZFLRUFKWKJ-GXFFZTMASA-N
MW412.86 g/mol
LogP2.34
Rot. Bonds6

About N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135721759) has the molecular formula C16H17ClN4O5S and a molecular weight of 412.86 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
PubChem CID135721759
Molecular FormulaC16H17ClN4O5S
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
SMILESO=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H17ClN4O5S/c17-11-4-3-9(21(24)25)6-12(11)19-14(22)7-13-15(23)20-16(27-13)18-8-10-2-1-5-26-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,19,22)(H,18,20,23)/t10-,13+/m0/s1
InChIKeyNHRBZFLRUFKWKJ-GXFFZTMASA-N
XLogP2.34
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[(5S)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135721760
N-(2-chlorophenyl)-2-[4-oxo-2-(oxolan-2-ylmethylimino)-1,3-thiazolidin-5-yl]acetamide
CID 135718712
N-(2-chloro-5-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135836425
2-[(5S)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135673219
N-naphthalen-1-yl-2-[(5S)-4-oxo-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135738827
N-[(4-chlorophenyl)methyl]-2-[(5R)-4-oxo-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135849441
N-[(4-chlorophenyl)methyl]-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135849439
N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828269
2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 135708434
N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135724974
N-[2-(4-methoxyphenyl)ethyl]-2-[(5R)-4-oxo-2-[[(2R)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135828349
N-(2,3-dichlorophenyl)-2-[2-[1-(4-nitrophenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135543418

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide (CID 135721759) is N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide is O=C(C[C@H]1S/C(=N/C[C@@H]2CCCO2)NC1=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is NHRBZFLRUFKWKJ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17ClN4O5S/c17-11-4-3-9(21(24)25)6-12(11)19-14(22)7-13-15(23)20-16(27-13)18-8-10-2-1-5-26-10/h3-4,6,10,13H,1-2,5,7-8H2,(H,19,22)(H,18,20,23)/t10-,13+/m0/s1.
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 412.86 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135721759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).