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

C22H21FN4OS — CID 23731934

IUPAC1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccccc3F)cs/c2=N\C(C)C)c2ccccc21
InChIInChI=1S/C22H21FN4OS/c1-4-26-18-12-8-6-10-16(18)20(21(26)28)25-27-19(13-29-22(27)24-14(2)3)15-9-5-7-11-17(15)23/h5-14H,4H2,1-3H3/b24-22-,25-20?
InChIKeyBPTPPYSYLJPOTA-PTWICURISA-N
MW408.50 g/mol
LogP4.28
Rot. Bonds4

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

1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one (PubChem CID 23731934) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one
PubChem CID23731934
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one
SMILESCCN1C(=O)C(=Nn2c(-c3ccccc3F)cs/c2=N\C(C)C)c2ccccc21
InChIInChI=1S/C22H21FN4OS/c1-4-26-18-12-8-6-10-16(18)20(21(26)28)25-27-19(13-29-22(27)24-14(2)3)15-9-5-7-11-17(15)23/h5-14H,4H2,1-3H3/b24-22-,25-20?
InChIKeyBPTPPYSYLJPOTA-PTWICURISA-N
XLogP4.28
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.28
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-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The IUPAC name of 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one (CID 23731934) is 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one.
What is the SMILES notation for 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The canonical SMILES for 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one is CCN1C(=O)C(=Nn2c(-c3ccccc3F)cs/c2=N\C(C)C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one?
The InChIKey is BPTPPYSYLJPOTA-PTWICURISA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-4-26-18-12-8-6-10-16(18)20(21(26)28)25-27-19(13-29-22(27)24-14(2)3)15-9-5-7-11-17(15)23/h5-14H,4H2,1-3H3/b24-22-,25-20?.
What are the key properties of 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one?
1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one has a molecular weight of 408.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(2-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]imino]indol-2-one is sourced from PubChem (CID 23731934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).