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

C18H22BrN3O4S — CID 168624413

IUPACethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCCCBr)c(OC)c2)n1
InChIInChI=1S/C18H22BrN3O4S/c1-3-25-17(23)10-14-12-27-18(21-14)22-20-11-13-5-6-15(16(9-13)24-2)26-8-4-7-19/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHJACCSDQESBDAL-UHFFFAOYSA-N
MW456.36 g/mol
LogP3.87
Rot. Bonds11

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

ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 168624413) has the molecular formula C18H22BrN3O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
PubChem CID168624413
Molecular FormulaC18H22BrN3O4S
Molecular Weight456.36 g/mol
Exact Mass455.05
IUPAC Nameethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NN=Cc2ccc(OCCCBr)c(OC)c2)n1
InChIInChI=1S/C18H22BrN3O4S/c1-3-25-17(23)10-14-12-27-18(21-14)22-20-11-13-5-6-15(16(9-13)24-2)26-8-4-7-19/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)
InChIKeyHJACCSDQESBDAL-UHFFFAOYSA-N
XLogP3.87
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(3-fluoro-4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622674
4-[[4-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 168623645
ethyl 2-[2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624372
ethyl 2-[2-[2-[(4-methoxy-3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625059
ethyl 2-[2-[2-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623942
ethyl 2-[2-[2-[[3-[2-(1,3-dioxan-2-yl)ethoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624494
ethyl 2-[2-[2-[[3-(diethylaminomethyl)-4-propoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623693
ethyl 2-[2-[2-[[4-[2-(cyclohexylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624723
ethyl 2-[2-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623638
ethyl 2-[2-[2-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623931
ethyl 2-[2-[2-[[3-[(2,6-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624277
2-[5-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]-2-phenylacetic acid
CID 168625134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate (CID 168624413) is ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NN=Cc2ccc(OCCCBr)c(OC)c2)n1.
What is the InChIKey of ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HJACCSDQESBDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4S/c1-3-25-17(23)10-14-12-27-18(21-14)22-20-11-13-5-6-15(16(9-13)24-2)26-8-4-7-19/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 456.36 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[[4-(3-bromopropoxy)-3-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 168624413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).