ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C16H13F6N3O2S — CID 168622616

IUPACethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13F6N3O2S/c1-2-27-13(26)6-12-8-28-14(24-12)25-23-7-9-3-10(15(17,18)19)5-11(4-9)16(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,25)
InChIKeyVSXKXESGSUZQFT-UHFFFAOYSA-N
MW425.35 g/mol
LogP4.73
Rot. Bonds6

About ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622616) has the molecular formula C16H13F6N3O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622616
Molecular FormulaC16H13F6N3O2S
Molecular Weight425.35 g/mol
Exact Mass425.06
IUPAC Nameethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H13F6N3O2S/c1-2-27-13(26)6-12-8-28-14(24-12)25-23-7-9-3-10(15(17,18)19)5-11(4-9)16(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,25)
InChIKeyVSXKXESGSUZQFT-UHFFFAOYSA-N
XLogP4.73
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624116
ethyl 2-[2-[2-[(4-acetyloxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623731
ethyl 2-[2-[2-[(2,3,4,5,6-pentamethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623365
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[(2,4,6-triethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624530
ethyl 2-[2-[2-[[2-fluoro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622790
ethyl 2-[2-[2-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622726
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[[2,3-difluoro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622616) is ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VSXKXESGSUZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N3O2S/c1-2-27-13(26)6-12-8-28-14(24-12)25-23-7-9-3-10(15(17,18)19)5-11(4-9)16(20,21)22/h3-5,7-8H,2,6H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 425.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).