N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide

C22H15N3O5S — CID 6477394

IUPACN-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C22H15N3O5S/c1-12(26)23-14-8-6-13(7-9-14)10-17-20(28)25(22(31)24-17)11-16-19(27)15-4-2-3-5-18(15)30-21(16)29/h2-11H,1H3,(H,23,26)(H,24,31)/b16-11-,17-10+
InChIKeySYBOIIILYUMIDY-KQRVFROYSA-N
MW433.45 g/mol
LogP2.39
Rot. Bonds3

About N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide

N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide (PubChem CID 6477394) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
PubChem CID6477394
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC NameN-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C22H15N3O5S/c1-12(26)23-14-8-6-13(7-9-14)10-17-20(28)25(22(31)24-17)11-16-19(27)15-4-2-3-5-18(15)30-21(16)29/h2-11H,1H3,(H,23,26)(H,24,31)/b16-11-,17-10+
InChIKeySYBOIIILYUMIDY-KQRVFROYSA-N
XLogP2.39
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
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 N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide (CID 6477394) is N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1.
What is the InChIKey of N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide?
The InChIKey is SYBOIIILYUMIDY-KQRVFROYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c1-12(26)23-14-8-6-13(7-9-14)10-17-20(28)25(22(31)24-17)11-16-19(27)15-4-2-3-5-18(15)30-21(16)29/h2-11H,1H3,(H,23,26)(H,24,31)/b16-11-,17-10+.
What are the key properties of N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide has a molecular weight of 433.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[1-[(Z)-(2,4-dioxochromen-3-ylidene)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 6477394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).