2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C20H21N3O4S2 — CID 126233278

IUPAC2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C20H21N3O4S2/c1-20(28-10-11-29-20)12-19(24)22-21-13-16-4-2-3-5-18(16)27-14-15-6-8-17(9-7-15)23(25)26/h2-9,13H,10-12,14H2,1H3,(H,22,24)/b21-13-
InChIKeyXHJZOLXXWMIDGK-BKUYFWCQSA-N
MW431.54 g/mol
LogP4.21
Rot. Bonds8

About 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126233278) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126233278
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SCCS1
InChIInChI=1S/C20H21N3O4S2/c1-20(28-10-11-29-20)12-19(24)22-21-13-16-4-2-3-5-18(16)27-14-15-6-8-17(9-7-15)23(25)26/h2-9,13H,10-12,14H2,1H3,(H,22,24)/b21-13-
InChIKeyXHJZOLXXWMIDGK-BKUYFWCQSA-N
XLogP4.21
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6219950
2-(2,4-dimethylphenyl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 99944529
4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827
N-(3-methoxypropyl)-N'-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxamide
CID 8902887
(NE)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898170
2-(5-aminotetrazol-1-yl)-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6863094
2,4-dimethoxy-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6071759
N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
CID 6151114
N-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]oxyacetamide
CID 3953634

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126233278) is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is CC1(CC(=O)N/N=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)SCCS1.
What is the InChIKey of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is XHJZOLXXWMIDGK-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-20(28-10-11-29-20)12-19(24)22-21-13-16-4-2-3-5-18(16)27-14-15-6-8-17(9-7-15)23(25)26/h2-9,13H,10-12,14H2,1H3,(H,22,24)/b21-13-.
What are the key properties of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 431.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126233278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).