4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole

C20H13N15O2S2 — CID 141192028

IUPAC4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole
SMILESc1ccc2sc(N3N(c4csnn4)N(c4conn4)N(c4ncco4)C3(c3cn[nH]n3)c3ncc[nH]3)nc2c1
InChIInChI=1S/C20H13N15O2S2/c1-2-4-13-12(3-1)25-19(39-13)33-20(14-9-24-29-26-14,17-21-5-6-22-17)32(18-23-7-8-36-18)34(15-10-37-30-27-15)35(33)16-11-38-31-28-16/h1-11H,(H,21,22)(H,24,26,29)
InChIKeyAQZJJCPAPLFJSP-UHFFFAOYSA-N
MW559.56 g/mol
LogP2.35
Rot. Bonds6

About 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole

4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole (PubChem CID 141192028) has the molecular formula C20H13N15O2S2 and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole
PubChem CID141192028
Molecular FormulaC20H13N15O2S2
Molecular Weight559.56 g/mol
Exact Mass559.08
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole
SMILESc1ccc2sc(N3N(c4csnn4)N(c4conn4)N(c4ncco4)C3(c3cn[nH]n3)c3ncc[nH]3)nc2c1
InChIInChI=1S/C20H13N15O2S2/c1-2-4-13-12(3-1)25-19(39-13)33-20(14-9-24-29-26-14,17-21-5-6-22-17)32(18-23-7-8-36-18)34(15-10-37-30-27-15)35(33)16-11-38-31-28-16/h1-11H,(H,21,22)(H,24,26,29)
InChIKeyAQZJJCPAPLFJSP-UHFFFAOYSA-N
XLogP2.35
TPSA186.83 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole with MolForge

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Related Compounds

2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-5-(5-thiophen-2-yl-2H-triazol-4-yl)tetrazolidin-1-yl]-1,3-oxazole
CID 141050956
2-[5-(1,3-benzothiazol-2-yl)-2-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(1,3-thiazolidin-2-yl)-6-(1,3-thiazol-2-yl)-4H-pyrimidin-3-yl]-1,3-oxazole
CID 141054325
4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole
CID 141142198
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,2,4-triazole;2-propan-2-ylpyridine
CID 161014818
benzene;ethane;1H-imidazole;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1,3-oxazole;1-propan-2-ylpyrazole;1H-pyrazole;1,3-thiazole
CID 161916192
1H-benzimidazole;imidazo[1,2-a]pyridine;bis(1H-imidazole);hexadecakis(2-methylpropane);1,3-oxazole;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
CID 163562549

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole (CID 141192028) is 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole is c1ccc2sc(N3N(c4csnn4)N(c4conn4)N(c4ncco4)C3(c3cn[nH]n3)c3ncc[nH]3)nc2c1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole?
The InChIKey is AQZJJCPAPLFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N15O2S2/c1-2-4-13-12(3-1)25-19(39-13)33-20(14-9-24-29-26-14,17-21-5-6-22-17)32(18-23-7-8-36-18)34(15-10-37-30-27-15)35(33)16-11-38-31-28-16/h1-11H,(H,21,22)(H,24,26,29).
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole?
4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole has a molecular weight of 559.56 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)-5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-3-(thiadiazol-4-yl)-5-(2H-triazol-4-yl)tetrazolidin-2-yl]oxadiazole is sourced from PubChem (CID 141192028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).