(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione

C21H14N2O5S — CID 6477407

IUPAC(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O5S/c1-27-13-8-6-12(7-9-13)10-16-19(25)23(21(29)22-16)11-15-18(24)14-4-2-3-5-17(14)28-20(15)26/h2-11H,1H3,(H,22,29)/b15-11-,16-10+
InChIKeyDWSUMOWEZKOYPB-PAECSAPCSA-N
MW406.42 g/mol
LogP2.44
Rot. Bonds3

About (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione

(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (PubChem CID 6477407) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
PubChem CID6477407
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
SMILESCOc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C21H14N2O5S/c1-27-13-8-6-12(7-9-13)10-16-19(25)23(21(29)22-16)11-15-18(24)14-4-2-3-5-17(14)28-20(15)26/h2-11H,1H3,(H,22,29)/b15-11-,16-10+
InChIKeyDWSUMOWEZKOYPB-PAECSAPCSA-N
XLogP2.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (CID 6477407) is (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is COc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1.
What is the InChIKey of (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The InChIKey is DWSUMOWEZKOYPB-PAECSAPCSA-N. The full InChI is InChI=1S/C21H14N2O5S/c1-27-13-8-6-12(7-9-13)10-16-19(25)23(21(29)22-16)11-15-18(24)14-4-2-3-5-17(14)28-20(15)26/h2-11H,1H3,(H,22,29)/b15-11-,16-10+.
What are the key properties of (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione has a molecular weight of 406.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 6477407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).