(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione

C27H16N2O3S — CID 168735601

IUPAC(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1
InChIInChI=1S/C27H16N2O3S/c30-25-19-13-7-8-14-22(19)32-27(31)20(25)15-24-28-26-21(29(24)18-11-5-2-6-12-18)16-23(33-26)17-9-3-1-4-10-17/h1-16H/b20-15-
InChIKeyZBLGWFYACNRRRG-HKWRFOASSA-N
MW448.50 g/mol
LogP5.94
Rot. Bonds3

About (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione

(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione (PubChem CID 168735601) has the molecular formula C27H16N2O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione
PubChem CID168735601
Molecular FormulaC27H16N2O3S
Molecular Weight448.50 g/mol
Exact Mass448.09
IUPAC Name(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione
SMILESO=C1Oc2ccccc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1
InChIInChI=1S/C27H16N2O3S/c30-25-19-13-7-8-14-22(19)32-27(31)20(25)15-24-28-26-21(29(24)18-11-5-2-6-12-18)16-23(33-26)17-9-3-1-4-10-17/h1-16H/b20-15-
InChIKeyZBLGWFYACNRRRG-HKWRFOASSA-N
XLogP5.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The IUPAC name of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione (CID 168735601) is (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione.
What is the SMILES notation for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The canonical SMILES for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione is O=C1Oc2ccccc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)cc2n1-c1ccccc1.
What is the InChIKey of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
The InChIKey is ZBLGWFYACNRRRG-HKWRFOASSA-N. The full InChI is InChI=1S/C27H16N2O3S/c30-25-19-13-7-8-14-22(19)32-27(31)20(25)15-24-28-26-21(29(24)18-11-5-2-6-12-18)16-23(33-26)17-9-3-1-4-10-17/h1-16H/b20-15-.
What are the key properties of (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione?
(3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione has a molecular weight of 448.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]chromene-2,4-dione is sourced from PubChem (CID 168735601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).