3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

C26H22FN3O2S — CID 23911952

IUPAC3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCc3ccccc32)c1
InChIInChI=1S/C26H22FN3O2S/c1-31-20-12-14-25(32-2)22(15-20)24-16-33-26(28-19-10-8-18(27)9-11-19)30(24)29-23-13-7-17-5-3-4-6-21(17)23/h3-6,8-12,14-16H,7,13H2,1-2H3/b28-26-,29-23?
InChIKeyDGYOUOPXTTVNQG-HPNMDMAKSA-N
MW459.55 g/mol
LogP5.80
Rot. Bonds5

About 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine

3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (PubChem CID 23911952) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
PubChem CID23911952
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCc3ccccc32)c1
InChIInChI=1S/C26H22FN3O2S/c1-31-20-12-14-25(32-2)22(15-20)24-16-33-26(28-19-10-8-18(27)9-11-19)30(24)29-23-13-7-17-5-3-4-6-21(17)23/h3-6,8-12,14-16H,7,13H2,1-2H3/b28-26-,29-23?
InChIKeyDGYOUOPXTTVNQG-HPNMDMAKSA-N
XLogP5.80
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine (CID 23911952) is 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
The InChIKey is DGYOUOPXTTVNQG-HPNMDMAKSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-31-20-12-14-25(32-2)22(15-20)24-16-33-26(28-19-10-8-18(27)9-11-19)30(24)29-23-13-7-17-5-3-4-6-21(17)23/h3-6,8-12,14-16H,7,13H2,1-2H3/b28-26-,29-23?.
What are the key properties of 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine?
3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine has a molecular weight of 459.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroinden-1-ylideneamino)-4-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23911952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).