(3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione

C30H17N3O3S — CID 168735394

About (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione

(3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione (PubChem CID 168735394) has the molecular formula C30H17N3O3S and a molecular weight of 499.55 g/mol. Its IUPAC name is (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione.

Molecular Properties

• Compound Name: (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione
• PubChem CID: 168735394
• Molecular Formula: C30H17N3O3S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.10
• IUPAC Name: (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione
• SMILES: O=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)nc2n1-c1ccccc1
• InChI: InChI=1S/C30H17N3O3S/c34-26-22-15-19-11-7-8-12-20(19)16-24(22)36-30(35)23(26)17-25-31-29-27(33(25)21-13-5-2-6-14-21)32-28(37-29)18-9-3-1-4-10-18/h1-17H/b23-17-
• InChIKey: WTAMUBIKLXXKFV-QJOMJCCJSA-N
• XLogP: 6.49
• TPSA: 74.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione?

The IUPAC name of (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione (CID 168735394) is (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione.

What is the SMILES notation for (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione?

The canonical SMILES for (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione is O=C1Oc2cc3ccccc3cc2C(=O)/C1=C/c1nc2sc(-c3ccccc3)nc2n1-c1ccccc1.

What is the InChIKey of (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione?

The InChIKey is WTAMUBIKLXXKFV-QJOMJCCJSA-N. The full InChI is InChI=1S/C30H17N3O3S/c34-26-22-15-19-11-7-8-12-20(19)16-24(22)36-30(35)23(26)17-25-31-29-27(33(25)21-13-5-2-6-14-21)32-28(37-29)18-9-3-1-4-10-18/h1-17H/b23-17-.

What are the key properties of (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione?

(3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione has a molecular weight of 499.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(2,4-diphenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]benzo[g]chromene-2,4-dione is sourced from PubChem (CID 168735394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).