5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole

C22H16N12O2S4 — CID 141031513

IUPAC5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole
SMILESc1c[nH]c(C2(c3ccsn3)C(C3=NNSO3)N(c3ccon3)C(c3nn[nH]n3)(c3cccs3)N2c2nccs2)c1
InChIInChI=1S/C22H16N12O2S4/c1-3-13(23-7-1)21(14-6-11-39-29-14)17(18-25-32-40-36-18)33(16-5-9-35-28-16)22(15-4-2-10-37-15,19-26-30-31-27-19)34(21)20-24-8-12-38-20/h1-12,17,23,32H,(H,26,27,30,31)
InChIKeyVHDAJIWOSLQQQX-UHFFFAOYSA-N
MW608.72 g/mol
LogP3.53
Rot. Bonds7

About 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole

5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole (PubChem CID 141031513) has the molecular formula C22H16N12O2S4 and a molecular weight of 608.72 g/mol. Its IUPAC name is 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole.

Molecular Properties

Compound Name5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole
PubChem CID141031513
Molecular FormulaC22H16N12O2S4
Molecular Weight608.72 g/mol
Exact Mass608.04
IUPAC Name5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole
SMILESc1c[nH]c(C2(c3ccsn3)C(C3=NNSO3)N(c3ccon3)C(c3nn[nH]n3)(c3cccs3)N2c2nccs2)c1
InChIInChI=1S/C22H16N12O2S4/c1-3-13(23-7-1)21(14-6-11-39-29-14)17(18-25-32-40-36-18)33(16-5-9-35-28-16)22(15-4-2-10-37-15,19-26-30-31-27-19)34(21)20-24-8-12-38-20/h1-12,17,23,32H,(H,26,27,30,31)
InChIKeyVHDAJIWOSLQQQX-UHFFFAOYSA-N
XLogP3.53
TPSA162.16 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1H-imidazol-2-yl)-1-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-3-(2H-triazol-4-yl)-2-pyridinyl]oxadiazole
CID 141048954
3-[5-(4,5-dihydro-1,3-oxazol-2-yl)-4-pyrazin-2-yl-5-pyridazin-3-yl-3-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)pyrazolidin-1-yl]-1,2-oxazole
CID 141133602
4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole
CID 141150876

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole?
The IUPAC name of 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole (CID 141031513) is 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole.
What is the SMILES notation for 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole?
The canonical SMILES for 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole is c1c[nH]c(C2(c3ccsn3)C(C3=NNSO3)N(c3ccon3)C(c3nn[nH]n3)(c3cccs3)N2c2nccs2)c1.
What is the InChIKey of 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole?
The InChIKey is VHDAJIWOSLQQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N12O2S4/c1-3-13(23-7-1)21(14-6-11-39-29-14)17(18-25-32-40-36-18)33(16-5-9-35-28-16)22(15-4-2-10-37-15,19-26-30-31-27-19)34(21)20-24-8-12-38-20/h1-12,17,23,32H,(H,26,27,30,31).
What are the key properties of 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole?
5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole has a molecular weight of 608.72 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-2-(2H-tetrazol-5-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-2-thiophen-2-ylimidazolidin-4-yl]-3H-oxathiadiazole is sourced from PubChem (CID 141031513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).