N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

C16H20N4O5S — CID 135724974

IUPACN-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N/CC(C)C)NC1=O
InChIInChI=1S/C16H20N4O5S/c1-9(2)8-17-16-19-15(22)13(26-16)7-14(21)18-11-6-10(20(23)24)4-5-12(11)25-3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,17,19,22)/t13-/m0/s1
InChIKeyMXQWUUKFKNQEQR-ZDUSSCGKSA-N
MW380.43 g/mol
LogP2.18
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 135724974) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
PubChem CID135724974
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N/CC(C)C)NC1=O
InChIInChI=1S/C16H20N4O5S/c1-9(2)8-17-16-19-15(22)13(26-16)7-14(21)18-11-6-10(20(23)24)4-5-12(11)25-3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,17,19,22)/t13-/m0/s1
InChIKeyMXQWUUKFKNQEQR-ZDUSSCGKSA-N
XLogP2.18
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.18
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-(2,4-dimethoxyphenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135938646
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135535503
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
N-(2-methoxy-4-nitrophenyl)-2-[(5R)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135953982
N-(2-chloro-5-nitrophenyl)-2-[2-(1-methoxypropan-2-ylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135828269
2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 135775069
2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 135481479
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691504
N-(2-methoxyphenyl)-2-[(5R)-2-methylimino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691840
N-(2,5-dimethoxyphenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135691540
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-chloro-5-nitrophenyl)-2-[(5R)-4-oxo-2-[[(2S)-oxolan-2-yl]methylimino]-1,3-thiazolidin-5-yl]acetamide
CID 135721759

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 135724974) is N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H]1S/C(=N/CC(C)C)NC1=O.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
The InChIKey is MXQWUUKFKNQEQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-9(2)8-17-16-19-15(22)13(26-16)7-14(21)18-11-6-10(20(23)24)4-5-12(11)25-3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,17,19,22)/t13-/m0/s1.
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 380.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[(5S)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 135724974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).