1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one

C20H17FN4OS — CID 23733054

IUPAC1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccc(F)cc3)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C20H17FN4OS/c1-3-24-16-7-5-4-6-15(16)18(19(24)26)23-25-17(12-27-20(25)22-2)13-8-10-14(21)11-9-13/h4-12H,3H2,1-2H3/b22-20-,23-18?
InChIKeyYAAKFPQAUIBIBK-KFIRBFFCSA-N
MW380.45 g/mol
LogP3.51
Rot. Bonds3

About 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one

1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one (PubChem CID 23733054) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one
PubChem CID23733054
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccc(F)cc3)cs/c2=N\C)c2ccccc21
InChIInChI=1S/C20H17FN4OS/c1-3-24-16-7-5-4-6-15(16)18(19(24)26)23-25-17(12-27-20(25)22-2)13-8-10-14(21)11-9-13/h4-12H,3H2,1-2H3/b22-20-,23-18?
InChIKeyYAAKFPQAUIBIBK-KFIRBFFCSA-N
XLogP3.51
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.51
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 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The IUPAC name of 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one (CID 23733054) is 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one.
What is the SMILES notation for 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The canonical SMILES for 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one is CCN1C(=O)C(=Nn2c(-c3ccc(F)cc3)cs/c2=N\C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The InChIKey is YAAKFPQAUIBIBK-KFIRBFFCSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-3-24-16-7-5-4-6-15(16)18(19(24)26)23-25-17(12-27-20(25)22-2)13-8-10-14(21)11-9-13/h4-12H,3H2,1-2H3/b22-20-,23-18?.
What are the key properties of 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one?
1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one has a molecular weight of 380.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]imino]indol-2-one is sourced from PubChem (CID 23733054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).