4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione

C22H10F4N2O2S — CID 168735902

About 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione

4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168735902) has the molecular formula C22H10F4N2O2S and a molecular weight of 442.39 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
• PubChem CID: 168735902
• Molecular Formula: C22H10F4N2O2S
• Molecular Weight: 442.39 g/mol
• Exact Mass: 442.04
• IUPAC Name: 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
• SMILES: Cn1c(-c2ccccc2)cc2sc(C=C3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)nc21
• InChI: InChI=1S/C22H10F4N2O2S/c1-28-11(9-5-3-2-4-6-9)8-12-22(28)27-13(31-12)7-10-20(29)14-15(21(10)30)17(24)19(26)18(25)16(14)23/h2-8H,1H3
• InChIKey: HTFCZGIWIRTKHY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?

The IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione (CID 168735902) is 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione is Cn1c(-c2ccccc2)cc2sc(C=C3C(=O)c4c(F)c(F)c(F)c(F)c4C3=O)nc21.

What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?

The InChIKey is HTFCZGIWIRTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4N2O2S/c1-28-11(9-5-3-2-4-6-9)8-12-22(28)27-13(31-12)7-10-20(29)14-15(21(10)30)17(24)19(26)18(25)16(14)23/h2-8H,1H3.

What are the key properties of 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?

4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 442.39 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168735902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).