methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate

C7H6BrN5O2S2 — CID 79399591

IUPACmethyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(Br)cs1
InChIInChI=1S/C7H6BrN5O2S2/c1-15-5(14)2-13-6(10-11-12-13)17-7-9-4(8)3-16-7/h3H,2H2,1H3
InChIKeyCGGATJCLHKBMFG-UHFFFAOYSA-N
MW336.20 g/mol
LogP1.22
Rot. Bonds4

About methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate

methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate (PubChem CID 79399591) has the molecular formula C7H6BrN5O2S2 and a molecular weight of 336.20 g/mol. Its IUPAC name is methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
PubChem CID79399591
Molecular FormulaC7H6BrN5O2S2
Molecular Weight336.20 g/mol
Exact Mass334.91
IUPAC Namemethyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate
SMILESCOC(=O)Cn1nnnc1Sc1nc(Br)cs1
InChIInChI=1S/C7H6BrN5O2S2/c1-15-5(14)2-13-6(10-11-12-13)17-7-9-4(8)3-16-7/h3H,2H2,1H3
InChIKeyCGGATJCLHKBMFG-UHFFFAOYSA-N
XLogP1.22
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate (CID 79399591) is methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate is COC(=O)Cn1nnnc1Sc1nc(Br)cs1.
What is the InChIKey of methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate?
The InChIKey is CGGATJCLHKBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN5O2S2/c1-15-5(14)2-13-6(10-11-12-13)17-7-9-4(8)3-16-7/h3H,2H2,1H3.
What are the key properties of methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate?
methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate has a molecular weight of 336.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 79399591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).