3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one

C24H19FN4O3S2 — CID 4887129

IUPAC3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILES[H]/N=C1\C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N=C2Sc3cc(S(C)(=O)=O)ccc3N21
InChIInChI=1S/C24H19FN4O3S2/c1-13-10-15(14(2)28(13)17-6-4-16(25)5-7-17)11-19-22(26)29-20-9-8-18(34(3,31)32)12-21(20)33-24(29)27-23(19)30/h4-12,26H,1-3H3/b19-11?,26-22+
InChIKeyUIRFSJXPWPRAGA-WHEUWRARSA-N
MW494.57 g/mol
LogP4.51
Rot. Bonds3

About 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one

3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one (PubChem CID 4887129) has the molecular formula C24H19FN4O3S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one
PubChem CID4887129
Molecular FormulaC24H19FN4O3S2
Molecular Weight494.57 g/mol
Exact Mass494.09
IUPAC Name3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one
SMILES[H]/N=C1\C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N=C2Sc3cc(S(C)(=O)=O)ccc3N21
InChIInChI=1S/C24H19FN4O3S2/c1-13-10-15(14(2)28(13)17-6-4-16(25)5-7-17)11-19-22(26)29-20-9-8-18(34(3,31)32)12-21(20)33-24(29)27-23(19)30/h4-12,26H,1-3H3/b19-11?,26-22+
InChIKeyUIRFSJXPWPRAGA-WHEUWRARSA-N
XLogP4.51
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The IUPAC name of 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one (CID 4887129) is 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The canonical SMILES for 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one is [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N=C2Sc3cc(S(C)(=O)=O)ccc3N21.
What is the InChIKey of 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one?
The InChIKey is UIRFSJXPWPRAGA-WHEUWRARSA-N. The full InChI is InChI=1S/C24H19FN4O3S2/c1-13-10-15(14(2)28(13)17-6-4-16(25)5-7-17)11-19-22(26)29-20-9-8-18(34(3,31)32)12-21(20)33-24(29)27-23(19)30/h4-12,26H,1-3H3/b19-11?,26-22+.
What are the key properties of 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one?
3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one has a molecular weight of 494.57 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-imino-8-methylsulfonylpyrimido[2,1-b][1,3]benzothiazol-2-one is sourced from PubChem (CID 4887129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).