(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C24H18N2OS — CID 6008693

IUPAC(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H18N2OS/c27-23(20-14-13-18-9-5-6-10-19(18)17-20)22(26-15-7-2-8-16-26)24(28)25-21-11-3-1-4-12-21/h1-17H,(H-,25,27,28)
InChIKeyCIBOBRUCFVLZGF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.25
Rot. Bonds4

About (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 6008693) has the molecular formula C24H18N2OS and a molecular weight of 382.49 g/mol. Its IUPAC name is (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID6008693
Molecular FormulaC24H18N2OS
Molecular Weight382.49 g/mol
Exact Mass382.11
IUPAC Name(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILES[O-]/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H18N2OS/c27-23(20-14-13-18-9-5-6-10-19(18)17-20)22(26-15-7-2-8-16-26)24(28)25-21-11-3-1-4-12-21/h1-17H,(H-,25,27,28)
InChIKeyCIBOBRUCFVLZGF-UHFFFAOYSA-N
XLogP4.25
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 6008693) is (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is [O-]/C(=C(\C(=S)Nc1ccccc1)[n+]1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is CIBOBRUCFVLZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS/c27-23(20-14-13-18-9-5-6-10-19(18)17-20)22(26-15-7-2-8-16-26)24(28)25-21-11-3-1-4-12-21/h1-17H,(H-,25,27,28).
What are the key properties of (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
(E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 382.49 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-1-naphthalen-2-yl-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 6008693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).