N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide

C14H13N3O3S — CID 4519460

IUPACN-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13N3O3S/c1-10-6-7-12(21-10)9-15-16-14(18)8-11-4-2-3-5-13(11)17(19)20/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeySTXWBZNVPRQZID-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.66
Rot. Bonds5

About N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 4519460) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID4519460
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESCc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13N3O3S/c1-10-6-7-12(21-10)9-15-16-14(18)8-11-4-2-3-5-13(11)17(19)20/h2-7,9H,8H2,1H3,(H,16,18)
InChIKeySTXWBZNVPRQZID-UHFFFAOYSA-N
XLogP2.66
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[[1-(4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4019273
N-(anthracen-9-ylmethylideneamino)-2-(2-nitrophenyl)acetamide
CID 3262459
N-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3981786
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
N-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 5178741
N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-3-phenylpropanamide
CID 5418164
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N'-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-N-phenylbutanediamide
CID 6120513

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 4519460) is N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1ccc(C=NNC(=O)Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is STXWBZNVPRQZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-6-7-12(21-10)9-15-16-14(18)8-11-4-2-3-5-13(11)17(19)20/h2-7,9H,8H2,1H3,(H,16,18).
What are the key properties of N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 303.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4519460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).