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

C22H16N2O6S — CID 5467662

IUPAC(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C22H16N2O6S/c1-28-17-8-7-12(10-18(17)29-2)9-15-20(26)24(22(31)23-15)11-14-19(25)13-5-3-4-6-16(13)30-21(14)27/h3-11H,1-2H3,(H,23,31)/b14-11-,15-9-
InChIKeyWXELTYCTUAXNJP-FCNLOUOCSA-N
MW436.45 g/mol
LogP2.45
Rot. Bonds4

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

(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (PubChem CID 5467662) has the molecular formula C22H16N2O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione
PubChem CID5467662
Molecular FormulaC22H16N2O6S
Molecular Weight436.45 g/mol
Exact Mass436.07
IUPAC Name(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C22H16N2O6S/c1-28-17-8-7-12(10-18(17)29-2)9-15-20(26)24(22(31)23-15)11-14-19(25)13-5-3-4-6-16(13)30-21(14)27/h3-11H,1-2H3,(H,23,31)/b14-11-,15-9-
InChIKeyWXELTYCTUAXNJP-FCNLOUOCSA-N
XLogP2.45
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione (CID 5467662) is (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
The InChIKey is WXELTYCTUAXNJP-FCNLOUOCSA-N. The full InChI is InChI=1S/C22H16N2O6S/c1-28-17-8-7-12(10-18(17)29-2)9-15-20(26)24(22(31)23-15)11-14-19(25)13-5-3-4-6-16(13)30-21(14)27/h3-11H,1-2H3,(H,23,31)/b14-11-,15-9-.
What are the key properties of (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione?
(3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione has a molecular weight of 436.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]methylidene]chromene-2,4-dione is sourced from PubChem (CID 5467662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).