4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

C18H17F2N3O2S2 — CID 2431313

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccsc1
InChIInChI=1S/C18H17F2N3O2S2/c1-24-8-7-21-18-23(22-10-13-6-9-26-11-13)16(12-27-18)14-2-4-15(5-3-14)25-17(19)20/h2-6,9-12,17H,7-8H2,1H3/b21-18-,22-10?
InChIKeyHTFXXVLAFHGICV-HLUVLNGZSA-N
MW409.48 g/mol
LogP4.31
Rot. Bonds8

About 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 2431313) has the molecular formula C18H17F2N3O2S2 and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID2431313
Molecular FormulaC18H17F2N3O2S2
Molecular Weight409.48 g/mol
Exact Mass409.07
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccsc1
InChIInChI=1S/C18H17F2N3O2S2/c1-24-8-7-21-18-23(22-10-13-6-9-26-11-13)16(12-27-18)14-2-4-15(5-3-14)25-17(19)20/h2-6,9-12,17H,7-8H2,1H3/b21-18-,22-10?
InChIKeyHTFXXVLAFHGICV-HLUVLNGZSA-N
XLogP4.31
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(E)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6903740
(6E)-6-[[(2-ethylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one
CID 135401267
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(2-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 6906077
(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675457
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2455193
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2361955
4-[4-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2365554
4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2383478
4-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2457899
4-[4-(difluoromethoxy)phenyl]-3-[(4-methoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2479347
4-[[4-[4-(Difluoromethoxy)phenyl]-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 4461476
(E)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-4-(4-methoxyphenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6902463

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (CID 2431313) is 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccsc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is HTFXXVLAFHGICV-HLUVLNGZSA-N. The full InChI is InChI=1S/C18H17F2N3O2S2/c1-24-8-7-21-18-23(22-10-13-6-9-26-11-13)16(12-27-18)14-2-4-15(5-3-14)25-17(19)20/h2-6,9-12,17H,7-8H2,1H3/b21-18-,22-10?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 409.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyethyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 2431313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).