3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C25H28FN3O3S — CID 23766847

IUPAC3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O3S/c1-30-22-14-17(15-23(31-2)24(22)32-3)21-16-33-25(27-19-12-10-18(26)11-13-19)29(21)28-20-8-6-4-5-7-9-20/h10-16H,4-9H2,1-3H3/b27-25-
InChIKeyGZTTUPOADHOAOD-RFBIWTDZSA-N
MW469.58 g/mol
LogP6.17
Rot. Bonds6

About 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23766847) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23766847
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H28FN3O3S/c1-30-22-14-17(15-23(31-2)24(22)32-3)21-16-33-25(27-19-12-10-18(26)11-13-19)29(21)28-20-8-6-4-5-7-9-20/h10-16H,4-9H2,1-3H3/b27-25-
InChIKeyGZTTUPOADHOAOD-RFBIWTDZSA-N
XLogP6.17
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,NE)-N-benzylidene-4-(3,4-dimethoxyphenyl)-2-(phenylimino)thiazol-3(2H)-amine
CID 6882342
(Z)-3-[(Z)-benzylideneamino]-4-(3,4-dimethoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 5599817
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2366484
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2425933
(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6902653
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6905249
(E)-4-[4-(difluoromethoxy)phenyl]-N-prop-2-enyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6906128
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2,4-difluorophenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 16274012
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
CID 135591111
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2,4-difluorophenyl)imino-1,3-thiazol-3-yl]iminomethyl]-2,6-dimethoxyphenol
CID 2110129
4-[4-(difluoromethoxy)phenyl]-N-ethyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2365286
4-(4-fluorophenyl)-N-methyl-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2387572

Frequently Asked Questions

What is the IUPAC name of 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23766847) is 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(F)cc3)n2N=C2CCCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is GZTTUPOADHOAOD-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-30-22-14-17(15-23(31-2)24(22)32-3)21-16-33-25(27-19-12-10-18(26)11-13-19)29(21)28-20-8-6-4-5-7-9-20/h10-16H,4-9H2,1-3H3/b27-25-.
What are the key properties of 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 469.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloheptylideneamino)-N-(4-fluorophenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23766847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).