ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

C14H13ClFN3O2S — CID 168622624

IUPACethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H13ClFN3O2S/c1-2-21-13(20)6-10-8-22-14(18-10)19-17-7-9-3-4-12(16)11(15)5-9/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeySCCXVDLOIMGMFO-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168622624) has the molecular formula C14H13ClFN3O2S and a molecular weight of 341.80 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168622624
Molecular FormulaC14H13ClFN3O2S
Molecular Weight341.80 g/mol
Exact Mass341.04
IUPAC Nameethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H13ClFN3O2S/c1-2-21-13(20)6-10-8-22-14(18-10)19-17-7-9-3-4-12(16)11(15)5-9/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeySCCXVDLOIMGMFO-UHFFFAOYSA-N
XLogP3.49
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.49
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-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-[2-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596
ethyl 2-[2-[2-[(3-chloro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623517
ethyl 2-[2-[2-[(4-butan-2-yloxy-3-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624014
ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623262
ethyl 2-[2-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 42419124
ethyl 2-[2-[2-[(6-chloro-2,4-difluoro-3-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625351
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168622624) is ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is SCCXVDLOIMGMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2S/c1-2-21-13(20)6-10-8-22-14(18-10)19-17-7-9-3-4-12(16)11(15)5-9/h3-5,7-8H,2,6H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 341.80 g/mol, XLogP of 3.49, 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-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168622624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).