(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one

C19H16N2O3S — CID 59620170

IUPAC(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
SMILESCc1cccc(NC2=CC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c1C
InChIInChI=1S/C19H16N2O3S/c1-12-4-3-5-16(13(12)2)20-19-11-17(22)18(25-19)10-14-6-8-15(9-7-14)21(23)24/h3-11,20H,1-2H3/b18-10-
InChIKeyTVNQOQKKSCLQPR-ZDLGFXPLSA-N
MW352.42 g/mol
LogP4.82
Rot. Bonds4

About (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one

(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one (PubChem CID 59620170) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one.

Molecular Properties

Compound Name(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
PubChem CID59620170
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one
SMILESCc1cccc(NC2=CC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c1C
InChIInChI=1S/C19H16N2O3S/c1-12-4-3-5-16(13(12)2)20-19-11-17(22)18(25-19)10-14-6-8-15(9-7-14)21(23)24/h3-11,20H,1-2H3/b18-10-
InChIKeyTVNQOQKKSCLQPR-ZDLGFXPLSA-N
XLogP4.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The IUPAC name of (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one (CID 59620170) is (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one.
What is the SMILES notation for (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The canonical SMILES for (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one is Cc1cccc(NC2=CC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)c1C.
What is the InChIKey of (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
The InChIKey is TVNQOQKKSCLQPR-ZDLGFXPLSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-4-3-5-16(13(12)2)20-19-11-17(22)18(25-19)10-14-6-8-15(9-7-14)21(23)24/h3-11,20H,1-2H3/b18-10-.
What are the key properties of (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one?
(2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one has a molecular weight of 352.42 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(2,3-dimethylanilino)-2-[(4-nitrophenyl)methylidene]thiophen-3-one is sourced from PubChem (CID 59620170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).