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

C19H22FN3O3S — CID 168623322

IUPACethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(COCC3CC3)c(F)c2)n1
InChIInChI=1S/C19H22FN3O3S/c1-2-26-18(24)8-16-12-27-19(22-16)23-21-9-14-5-6-15(17(20)7-14)11-25-10-13-3-4-13/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,22,23)
InChIKeyKMWOWETYWPDMPZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.76
Rot. Bonds10

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

ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168623322) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168623322
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Nameethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(COCC3CC3)c(F)c2)n1
InChIInChI=1S/C19H22FN3O3S/c1-2-26-18(24)8-16-12-27-19(22-16)23-21-9-14-5-6-15(17(20)7-14)11-25-10-13-3-4-13/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,22,23)
InChIKeyKMWOWETYWPDMPZ-UHFFFAOYSA-N
XLogP3.76
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate with MolForge

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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-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
ethyl 2-[2-[2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622624
ethyl 2-[2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624131
ethyl 2-[2-[2-[[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623275
ethyl 2-[2-[2-[[4-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622744
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
ethyl 2-[2-[2-[[4-[(3-chlorophenyl)methoxy]-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623262
ethyl 2-[2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622795
ethyl 2-[2-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 40570282
ethyl 2-[2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623252
ethyl 2-[2-[2-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168623322) is ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(COCC3CC3)c(F)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is KMWOWETYWPDMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-2-26-18(24)8-16-12-27-19(22-16)23-21-9-14-5-6-15(17(20)7-14)11-25-10-13-3-4-13/h5-7,9,12-13H,2-4,8,10-11H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168623322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).