2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

C16H15BrClN7O2S — CID 58539905

IUPAC2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(Br)ccc4Cl)CC3)s2)n1
InChIInChI=1S/C16H15BrClN7O2S/c17-10-1-2-11(18)12(7-10)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
InChIKeyWMLUIPQRSOAHOU-UHFFFAOYSA-N
MW484.77 g/mol
LogP2.62
Rot. Bonds5

About 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58539905) has the molecular formula C16H15BrClN7O2S and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58539905
Molecular FormulaC16H15BrClN7O2S
Molecular Weight484.77 g/mol
Exact Mass482.99
IUPAC Name2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(Br)ccc4Cl)CC3)s2)n1
InChIInChI=1S/C16H15BrClN7O2S/c17-10-1-2-11(18)12(7-10)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27)
InChIKeyWMLUIPQRSOAHOU-UHFFFAOYSA-N
XLogP2.62
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[2-[2-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58043000
tert-butyl 2-[5-[2-[4-(2-chloro-5-fluorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetate
CID 58539750
2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
2-[5-[2-[2-[2,5-bis(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 88569790
2-[5-[2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 46871505
2-[5-[2-(5-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58564333
2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 58042946
carbon dioxide;2-[6-(2-chloro-5-fluorophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-[2-(2,2-dimethylpropyl)tetrazol-5-yl]-1,3-thiazole
CID 161312441
2-[5-[5-[4-(2-bromo-5-chlorobenzoyl)piperazin-1-yl]pyrazin-2-yl]tetrazol-2-yl]acetic acid
CID 58539817
2-[5-[2-(5-bromospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-chlorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(1,1-difluoroethoxy)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-(5-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid;2-[5-[2-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 157215908
1-[5-[2-[4-[3-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]propan-2-one
CID 58539943
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid (CID 58539905) is 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CCN(c4cc(Br)ccc4Cl)CC3)s2)n1.
What is the InChIKey of 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is WMLUIPQRSOAHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN7O2S/c17-10-1-2-11(18)12(7-10)23-3-5-24(6-4-23)16-19-8-13(28-16)15-20-22-25(21-15)9-14(26)27/h1-2,7-8H,3-6,9H2,(H,26,27).
What are the key properties of 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 484.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-(5-bromo-2-chlorophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58539905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).