[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate

C15H14N2O4S — CID 10358495

IUPAC[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(\Cc1ccccc1[N+](=O)[O-])c1sccc1C
InChIInChI=1S/C15H14N2O4S/c1-10-7-8-22-15(10)13(16-21-11(2)18)9-12-5-3-4-6-14(12)17(19)20/h3-8H,9H2,1-2H3/b16-13+
InChIKeySWLPSULXHPTCTE-DTQAZKPQSA-N
MW318.35 g/mol
LogP3.47
Rot. Bonds5

About [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate

[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate (PubChem CID 10358495) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate
PubChem CID10358495
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate
SMILESCC(=O)O/N=C(\Cc1ccccc1[N+](=O)[O-])c1sccc1C
InChIInChI=1S/C15H14N2O4S/c1-10-7-8-22-15(10)13(16-21-11(2)18)9-12-5-3-4-6-14(12)17(19)20/h3-8H,9H2,1-2H3/b16-13+
InChIKeySWLPSULXHPTCTE-DTQAZKPQSA-N
XLogP3.47
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;(NE)-N-[2-(2-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 19784525
2-(2-nitrophenyl)-N,1-diphenylethanimine
CID 141478999
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
methyl 2-(2-nitrophenyl)acetate
CID 520464
1-methoxy-3-(2-nitrophenyl)propan-2-one
CID 63198880
3-[(2-methyl-3-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336186
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
(2-nitrophenyl)methyl carbamate
CID 21490181
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
1-(3,4-dimethylphenyl)-2-(2-nitrophenyl)ethanone
CID 61055483
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate?
The IUPAC name of [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate (CID 10358495) is [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate is CC(=O)O/N=C(\Cc1ccccc1[N+](=O)[O-])c1sccc1C.
What is the InChIKey of [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate?
The InChIKey is SWLPSULXHPTCTE-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-10-7-8-22-15(10)13(16-21-11(2)18)9-12-5-3-4-6-14(12)17(19)20/h3-8H,9H2,1-2H3/b16-13+.
What are the key properties of [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate?
[(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate has a molecular weight of 318.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3-methylthiophen-2-yl)-2-(2-nitrophenyl)ethylidene]amino] acetate is sourced from PubChem (CID 10358495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).