3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

C21H19FN4OS — CID 23763433

IUPAC3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCC(C)/N=c1\scc(-c2ccc(F)cc2)n1N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H19FN4OS/c1-13(2)23-21-26(18(12-28-21)14-8-10-15(22)11-9-14)24-19-16-6-4-5-7-17(16)25(3)20(19)27/h4-13H,1-3H3/b23-21-,24-19?
InChIKeyFELLYCUJPURLMV-XEOXNGKHSA-N
MW394.48 g/mol
LogP3.89
Rot. Bonds3

About 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one

3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (PubChem CID 23763433) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
PubChem CID23763433
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one
SMILESCC(C)/N=c1\scc(-c2ccc(F)cc2)n1N=C1C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H19FN4OS/c1-13(2)23-21-26(18(12-28-21)14-8-10-15(22)11-9-14)24-19-16-6-4-5-7-17(16)25(3)20(19)27/h4-13H,1-3H3/b23-21-,24-19?
InChIKeyFELLYCUJPURLMV-XEOXNGKHSA-N
XLogP3.89
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The IUPAC name of 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one (CID 23763433) is 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is CC(C)/N=c1\scc(-c2ccc(F)cc2)n1N=C1C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
The InChIKey is FELLYCUJPURLMV-XEOXNGKHSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-13(2)23-21-26(18(12-28-21)14-8-10-15(22)11-9-14)24-19-16-6-4-5-7-17(16)25(3)20(19)27/h4-13H,1-3H3/b23-21-,24-19?.
What are the key properties of 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one?
3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one has a molecular weight of 394.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]-1-methylindol-2-one is sourced from PubChem (CID 23763433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).