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

C31H25N11OS3 — CID 141054325

IUPAC2-[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
SMILESc1ccc(C2(c3ncc[nH]3)N(c3ccn[nH]3)C(c3nccs3)=C(c3nc4ccccc4s3)C(C3NCCS3)N2c2ncco2)nc1
InChIInChI=1S/C31H25N11OS3/c1-2-6-20-19(5-1)39-26(46-20)23-24(27-33-14-17-44-27)41(22-8-10-38-40-22)31(29-35-11-12-36-29,21-7-3-4-9-32-21)42(30-37-13-16-43-30)25(23)28-34-15-18-45-28/h1-14,16-17,25,28,34H,15,18H2,(H,35,36)(H,38,40)
InChIKeyCKCXFKVSVQZADT-UHFFFAOYSA-N
MW663.82 g/mol
LogP5.41
Rot. Bonds7

About 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

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 (PubChem CID 141054325) has the molecular formula C31H25N11OS3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141054325
Molecular FormulaC31H25N11OS3
Molecular Weight663.82 g/mol
Exact Mass663.14
IUPAC Name2-[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
SMILESc1ccc(C2(c3ncc[nH]3)N(c3ccn[nH]3)C(c3nccs3)=C(c3nc4ccccc4s3)C(C3NCCS3)N2c2ncco2)nc1
InChIInChI=1S/C31H25N11OS3/c1-2-6-20-19(5-1)39-26(46-20)23-24(27-33-14-17-44-27)41(22-8-10-38-40-22)31(29-35-11-12-36-29,21-7-3-4-9-32-21)42(30-37-13-16-43-30)25(23)28-34-15-18-45-28/h1-14,16-17,25,28,34H,15,18H2,(H,35,36)(H,38,40)
InChIKeyCKCXFKVSVQZADT-UHFFFAOYSA-N
XLogP5.41
TPSA140.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole
CID 141013614
2-[6-(1H-imidazol-2-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-4-(2H-tetrazol-5-yl)-1-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)-4H-pyrimidin-2-yl]-1,3-oxazole
CID 141050925
2-[4-(1H-imidazol-2-yl)-1-(1H-pyrrol-2-yl)-6-(2H-tetrazol-5-yl)-3-(1,3-thiazol-2-yl)-6-thiophen-2-yl-5-(2H-triazol-4-yl)-2-pyridinyl]-1,3-oxazole
CID 141050940
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-[1-(9H-carbazol-1-yl)-1-(1H-imidazol-2-yl)-1-(7H-purin-2-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1,2,5-thiadiazol-1-yl]-1,3-oxazole
CID 141080147
2-[6-(1H-pyrazol-5-yl)-2-pyridin-2-yl-1-(1H-pyrrol-2-yl)-5-(1,3-thiazol-2-yl)-2H-pyrimidin-4-yl]-1,3-oxazole
CID 141088035
2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
CID 141157870
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
2-[6-(1H-imidazol-2-yl)-1-(1H-pyrazol-5-yl)-2-pyridin-2-yl-2-(thiadiazol-4-yl)-3-(1,3-thiazol-2-yl)-5-(2H-triazol-4-yl)-4H-pyrimidin-4-yl]-1,3-oxazole
CID 141192924
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
CID 157417324
1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
1H-benzimidazole;cumene;imidazo[1,2-a]pyridine;bis(1H-imidazole);henicosakis(2-methylpropane);1,3-oxazole;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1H-1,2,4-triazole
CID 157457971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2(c3ncc[nH]3)N(c3ccn[nH]3)C(c3nccs3)=C(c3nc4ccccc4s3)C(C3NCCS3)N2c2ncco2)nc1.
What is the InChIKey of 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?
The InChIKey is CKCXFKVSVQZADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N11OS3/c1-2-6-20-19(5-1)39-26(46-20)23-24(27-33-14-17-44-27)41(22-8-10-38-40-22)31(29-35-11-12-36-29,21-7-3-4-9-32-21)42(30-37-13-16-43-30)25(23)28-34-15-18-45-28/h1-14,16-17,25,28,34H,15,18H2,(H,35,36)(H,38,40).
What are the key properties of 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?
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 has a molecular weight of 663.82 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141054325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).