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

C31H20N12OS3 — CID 141080147

IUPAC2-[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
SMILESc1ccc2c(c1)[nH]c1c(S3(c4ncc5[nH]cnc5n4)(c4ncc[nH]4)(c4ncco4)N=C(c4ccsn4)C(c4nccs4)=N3)cccc12
InChIInChI=1S/C31H20N12OS3/c1-2-6-20-18(4-1)19-5-3-7-23(24(19)39-20)47(29-33-9-10-34-29,31-35-11-13-44-31,30-36-16-22-27(40-30)38-17-37-22)42-25(21-8-14-46-41-21)26(43-47)28-32-12-15-45-28/h1-17,39H,(H,33,34)(H,36,37,38,40)
InChIKeyZGXVZDKFNADDSK-UHFFFAOYSA-N
MW672.79 g/mol
LogP6.85
Rot. Bonds6

About 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

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 (PubChem CID 141080147) has the molecular formula C31H20N12OS3 and a molecular weight of 672.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141080147
Molecular FormulaC31H20N12OS3
Molecular Weight672.79 g/mol
Exact Mass672.10
IUPAC Name2-[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
SMILESc1ccc2c(c1)[nH]c1c(S3(c4ncc5[nH]cnc5n4)(c4ncc[nH]4)(c4ncco4)N=C(c4ccsn4)C(c4nccs4)=N3)cccc12
InChIInChI=1S/C31H20N12OS3/c1-2-6-20-18(4-1)19-5-3-7-23(24(19)39-20)47(29-33-9-10-34-29,31-35-11-13-44-31,30-36-16-22-27(40-30)38-17-37-22)42-25(21-8-14-46-41-21)26(43-47)28-32-12-15-45-28/h1-17,39H,(H,33,34)(H,36,37,38,40)
InChIKeyZGXVZDKFNADDSK-UHFFFAOYSA-N
XLogP6.85
TPSA175.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
CID 69275638
N-[6-[1-(1,3-oxazol-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,3-benzothiazol-6-amine
CID 69524321
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-[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
5-N-(1H-imidazol-2-yl)-4-N-(1,3-oxazol-2-yl)-2-N-pyrimidin-2-yl-3-N-(1,3-thiazol-2-yl)quinoline-2,3,4,5-tetramine
CID 148548203
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-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
ethane;2-methyl-1,3-benzothiazole;2-methyl-1H-imidazole;1-methylisoquinoline;2-methyl-1,3-oxazole;5-methyl-2H-pyrrole;2-methyl-1,3-thiazole;pyridine
CID 157461701
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;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine
CID 157726544
3,5-dimethyl-1H-1,2,4-triazole;ethane;methane;2-methyl-1,3-benzothiazole;2-methyl-1H-imidazole;1-methylisoquinoline;2-methyl-1,3-oxazole;5-methyl-2H-pyrrole;2-methyl-1,3-thiazole;pyridine
CID 157876359
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;1,3-oxazole;pyridine;2H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine
CID 158472767
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;1,3-oxazole;bis(1H-pyrazolo[3,4-d]pyrimidine);pyridine;2H-pyrrole;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine
CID 158844995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)[nH]c1c(S3(c4ncc5[nH]cnc5n4)(c4ncc[nH]4)(c4ncco4)N=C(c4ccsn4)C(c4nccs4)=N3)cccc12.
What is the InChIKey of 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?
The InChIKey is ZGXVZDKFNADDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N12OS3/c1-2-6-20-18(4-1)19-5-3-7-23(24(19)39-20)47(29-33-9-10-34-29,31-35-11-13-44-31,30-36-16-22-27(40-30)38-17-37-22)42-25(21-8-14-46-41-21)26(43-47)28-32-12-15-45-28/h1-17,39H,(H,33,34)(H,36,37,38,40).
What are the key properties of 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?
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 has a molecular weight of 672.79 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141080147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).