5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H16N4O4S — CID 86575547

IUPAC5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccc3ccccc3c2oc1=O
InChIInChI=1S/C27H16N4O4S/c32-24-21(25(33)29-27(36)28-24)13-17-14-31(18-7-2-1-3-8-18)30-22(17)20-12-16-11-10-15-6-4-5-9-19(15)23(16)35-26(20)34/h1-14H,(H2,28,29,32,33,36)
InChIKeyQWFFPECBWVQBEX-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.71
Rot. Bonds3

About 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 86575547) has the molecular formula C27H16N4O4S and a molecular weight of 492.52 g/mol. Its IUPAC name is 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID86575547
Molecular FormulaC27H16N4O4S
Molecular Weight492.52 g/mol
Exact Mass492.09
IUPAC Name5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccc3ccccc3c2oc1=O
InChIInChI=1S/C27H16N4O4S/c32-24-21(25(33)29-27(36)28-24)13-17-14-31(18-7-2-1-3-8-18)30-22(17)20-12-16-11-10-15-6-4-5-9-19(15)23(16)35-26(20)34/h1-14H,(H2,28,29,32,33,36)
InChIKeyQWFFPECBWVQBEX-UHFFFAOYSA-N
XLogP3.71
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 86575547) is 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cc2ccc3ccccc3c2oc1=O.
What is the InChIKey of 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QWFFPECBWVQBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O4S/c32-24-21(25(33)29-27(36)28-24)13-17-14-31(18-7-2-1-3-8-18)30-22(17)20-12-16-11-10-15-6-4-5-9-19(15)23(16)35-26(20)34/h1-14H,(H2,28,29,32,33,36).
What are the key properties of 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 492.52 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-oxobenzo[h]chromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 86575547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).