ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate

C17H17ClIN5O4S — CID 140550857

IUPACethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1cnc(OCCCOc2cc(I)ccc2Cl)s1
InChIInChI=1S/C17H17ClIN5O4S/c1-2-26-15(25)10-24-16(21-22-23-24)14-9-20-17(29-14)28-7-3-6-27-13-8-11(19)4-5-12(13)18/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyWFYUQURXVCMJDQ-UHFFFAOYSA-N
MW549.78 g/mol
LogP3.47
Rot. Bonds10

About ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate

ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate (PubChem CID 140550857) has the molecular formula C17H17ClIN5O4S and a molecular weight of 549.78 g/mol. Its IUPAC name is ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate
PubChem CID140550857
Molecular FormulaC17H17ClIN5O4S
Molecular Weight549.78 g/mol
Exact Mass548.97
IUPAC Nameethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1-c1cnc(OCCCOc2cc(I)ccc2Cl)s1
InChIInChI=1S/C17H17ClIN5O4S/c1-2-26-15(25)10-24-16(21-22-23-24)14-9-20-17(29-14)28-7-3-6-27-13-8-11(19)4-5-12(13)18/h4-5,8-9H,2-3,6-7,10H2,1H3
InChIKeyWFYUQURXVCMJDQ-UHFFFAOYSA-N
XLogP3.47
TPSA101.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.78
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate (CID 140550857) is ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1-c1cnc(OCCCOc2cc(I)ccc2Cl)s1.
What is the InChIKey of ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate?
The InChIKey is WFYUQURXVCMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClIN5O4S/c1-2-26-15(25)10-24-16(21-22-23-24)14-9-20-17(29-14)28-7-3-6-27-13-8-11(19)4-5-12(13)18/h4-5,8-9H,2-3,6-7,10H2,1H3.
What are the key properties of ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate?
ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate has a molecular weight of 549.78 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-[3-(2-chloro-5-iodophenoxy)propoxy]-1,3-thiazol-5-yl]tetrazol-1-yl]acetate is sourced from PubChem (CID 140550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).