2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C14H14N4O3S — CID 5335244

IUPAC2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H14N4O3S/c1-10-4-2-3-5-12(10)15-9-13(19)17-16-8-11-6-7-14(22-11)18(20)21/h2-8,15H,9H2,1H3,(H,17,19)/b16-8-
InChIKeyJACCJEJIJCZTAM-PXNMLYILSA-N
MW318.36 g/mol
LogP2.53
Rot. Bonds6

About 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 5335244) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID5335244
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H14N4O3S/c1-10-4-2-3-5-12(10)15-9-13(19)17-16-8-11-6-7-14(22-11)18(20)21/h2-8,15H,9H2,1H3,(H,17,19)/b16-8-
InChIKeyJACCJEJIJCZTAM-PXNMLYILSA-N
XLogP2.53
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 5335244) is 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is Cc1ccccc1NCC(=O)N/N=C\c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is JACCJEJIJCZTAM-PXNMLYILSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-10-4-2-3-5-12(10)15-9-13(19)17-16-8-11-6-7-14(22-11)18(20)21/h2-8,15H,9H2,1H3,(H,17,19)/b16-8-.
What are the key properties of 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 318.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5335244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).