2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

C18H19N3O4S2 — CID 126256300

IUPAC2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CC3(C)SCCS3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S2/c1-12-3-5-14(15(9-12)21(23)24)16-6-4-13(25-16)11-19-20-17(22)10-18(2)26-7-8-27-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,22)/b19-11-
InChIKeyLIULLYXSZGJHAA-ODLFYWEKSA-N
MW405.50 g/mol
LogP4.20
Rot. Bonds6

About 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide

2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126256300) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126256300
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CC3(C)SCCS3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S2/c1-12-3-5-14(15(9-12)21(23)24)16-6-4-13(25-16)11-19-20-17(22)10-18(2)26-7-8-27-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,22)/b19-11-
InChIKeyLIULLYXSZGJHAA-ODLFYWEKSA-N
XLogP4.20
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.20
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-(cyclohexylamino)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126381205
(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
4-acetamido-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 3883202
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6219950
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzamide
CID 6005479
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide (CID 126256300) is 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is Cc1ccc(-c2ccc(/C=N\NC(=O)CC3(C)SCCS3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is LIULLYXSZGJHAA-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-12-3-5-14(15(9-12)21(23)24)16-6-4-13(25-16)11-19-20-17(22)10-18(2)26-7-8-27-18/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,22)/b19-11-.
What are the key properties of 2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide?
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 405.50 g/mol, XLogP of 4.20, 6 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)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126256300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).