1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole

C25H22N12S3 — CID 141294157

IUPAC1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole
SMILESc1c[nH]c(C2=C(c3ccn[nH]3)NN(c3ccc[nH]3)S2(c2ccsn2)(c2ccn[nH]2)(c2ncc[nH]2)c2nccs2)c1
InChIInChI=1S/C25H22N12S3/c1-3-18(26-8-1)23-22(17-5-10-31-33-17)35-37(19-4-2-9-27-19)40(23,20-6-11-32-34-20,21-7-15-39-36-21,24-28-12-13-29-24)25-30-14-16-38-25/h1-16,26-27,35H,(H,28,29)(H,31,33)(H,32,34)
InChIKeyGJJVIUZMUGXZEX-UHFFFAOYSA-N
MW586.74 g/mol
LogP5.30
Rot. Bonds7

About 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole

1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole (PubChem CID 141294157) has the molecular formula C25H22N12S3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole
PubChem CID141294157
Molecular FormulaC25H22N12S3
Molecular Weight586.74 g/mol
Exact Mass586.13
IUPAC Name1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole
SMILESc1c[nH]c(C2=C(c3ccn[nH]3)NN(c3ccc[nH]3)S2(c2ccsn2)(c2ccn[nH]2)(c2ncc[nH]2)c2nccs2)c1
InChIInChI=1S/C25H22N12S3/c1-3-18(26-8-1)23-22(17-5-10-31-33-17)35-37(19-4-2-9-27-19)40(23,20-6-11-32-34-20,21-7-15-39-36-21,24-28-12-13-29-24)25-30-14-16-38-25/h1-16,26-27,35H,(H,28,29)(H,31,33)(H,32,34)
InChIKeyGJJVIUZMUGXZEX-UHFFFAOYSA-N
XLogP5.30
TPSA158.67 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-(1,3-thiazol-2-ylmethyl)-1,2-thiazol-5-amine
CID 145971147
7-[5-(1H-imidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]-6-methylpyrazolo[5,1-b][1,3]thiazole
CID 58094765
4-[5-(4-pyridin-2-yl-1H-imidazol-2-yl)-1H-triazol-4-yl]-3-[5-(1H-tetrazol-5-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-1,2-thiazole
CID 136161780
2-[4-(1H-pyrazol-5-yl)-1H-imidazol-5-yl]-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 136210790
4-[[[6-methanimidoyl-4-methyl-2-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-d][1,3]thiazol-5-yl]methylamino]methyl]-1,3-thiazol-2-amine
CID 137508731
4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-yl-2-(2H-triazol-4-yl)-1,3-thiazole
CID 140993054
2-[4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-thiophen-2-yltriazolidin-1-yl]-1,3-thiazole
CID 141013787
3-[3-[3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)triazol-4-yl]triazol-4-yl]-1,2-thiazole
CID 141021041
2-[2-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-6-pyridin-2-yl-1-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)pyrimidin-5-yl]-1,3-thiazole
CID 141064117
1-(1H-imidazol-2-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-(1,3-thiazol-2-yl)-5-(triazin-4-yl)thiadiazole
CID 141113956
4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-1,3-thiazole
CID 141120903
2-[4-(1H-imidazol-2-yl)-5-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)triazol-2-yl]-1,3-thiazole
CID 141121534

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole?
The IUPAC name of 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole (CID 141294157) is 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole?
The canonical SMILES for 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole is c1c[nH]c(C2=C(c3ccn[nH]3)NN(c3ccc[nH]3)S2(c2ccsn2)(c2ccn[nH]2)(c2ncc[nH]2)c2nccs2)c1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole?
The InChIKey is GJJVIUZMUGXZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N12S3/c1-3-18(26-8-1)23-22(17-5-10-31-33-17)35-37(19-4-2-9-27-19)40(23,20-6-11-32-34-20,21-7-15-39-36-21,24-28-12-13-29-24)25-30-14-16-38-25/h1-16,26-27,35H,(H,28,29)(H,31,33)(H,32,34).
What are the key properties of 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole?
1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole has a molecular weight of 586.74 g/mol, XLogP of 5.30, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-1,4-bis(1H-pyrazol-5-yl)-2,5-bis(1H-pyrrol-2-yl)-1-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)-3H-thiadiazole is sourced from PubChem (CID 141294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).