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

C14H13ClIN3O2S — CID 168625012

IUPACethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(I)cc2Cl)n1
InChIInChI=1S/C14H13ClIN3O2S/c1-2-21-13(20)6-11-8-22-14(18-11)19-17-7-9-3-4-10(16)5-12(9)15/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeyVZQSSJPYEYAKRV-UHFFFAOYSA-N
MW449.70 g/mol
LogP3.95
Rot. Bonds6

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

ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168625012) has the molecular formula C14H13ClIN3O2S and a molecular weight of 449.70 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168625012
Molecular FormulaC14H13ClIN3O2S
Molecular Weight449.70 g/mol
Exact Mass448.95
IUPAC Nameethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(I)cc2Cl)n1
InChIInChI=1S/C14H13ClIN3O2S/c1-2-21-13(20)6-11-8-22-14(18-11)19-17-7-9-3-4-10(16)5-12(9)15/h3-5,7-8H,2,6H2,1H3,(H,18,19)
InChIKeyVZQSSJPYEYAKRV-UHFFFAOYSA-N
XLogP3.95
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168600692
ethyl 2-[2-[2-[(2-bromo-5-chloro-3-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625372
ethyl 2-[2-[2-[(5-chloro-2-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625038
ethyl 2-[2-[2-[(5-chloro-2-fluoro-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622977
ethyl 2-[2-[2-[(2-chloroquinolin-6-yl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624124
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-[(2,3,4-trifluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622705
2-[5-chloro-2-ethoxy-4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 168624712
ethyl 2-[2-[2-[(3-chloro-2-hydroxy-5-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623506
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
ethyl 2-[2-[2-[(5-bromo-2-ethylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168625012) is ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(I)cc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is VZQSSJPYEYAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClIN3O2S/c1-2-21-13(20)6-11-8-22-14(18-11)19-17-7-9-3-4-10(16)5-12(9)15/h3-5,7-8H,2,6H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 449.70 g/mol, XLogP of 3.95, 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-[(2-chloro-4-iodophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168625012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).