2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole

C29H17N11OS2 — CID 141190396

IUPAC2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(C2(c3nn[nH]n3)SC(c3nc4ccccc4s3)=C(c3cccc4n[nH]nc34)N2c2nc3ccccc3o2)nc1
InChIInChI=1S/C29H17N11OS2/c1-3-12-20-17(9-1)32-28(41-20)40-24(16-8-7-11-19-23(16)34-37-33-19)25(26-31-18-10-2-4-13-21(18)42-26)43-29(40,27-35-38-39-36-27)22-14-5-6-15-30-22/h1-15H,(H,33,34,37)(H,35,36,38,39)
InChIKeyZMXSECNQPZUAJD-UHFFFAOYSA-N
MW599.67 g/mol
LogP5.60
Rot. Bonds5

About 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole

2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole (PubChem CID 141190396) has the molecular formula C29H17N11OS2 and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole
PubChem CID141190396
Molecular FormulaC29H17N11OS2
Molecular Weight599.67 g/mol
Exact Mass599.11
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(C2(c3nn[nH]n3)SC(c3nc4ccccc4s3)=C(c3cccc4n[nH]nc34)N2c2nc3ccccc3o2)nc1
InChIInChI=1S/C29H17N11OS2/c1-3-12-20-17(9-1)32-28(41-20)40-24(16-8-7-11-19-23(16)34-37-33-19)25(26-31-18-10-2-4-13-21(18)42-26)43-29(40,27-35-38-39-36-27)22-14-5-6-15-30-22/h1-15H,(H,33,34,37)(H,35,36,38,39)
InChIKeyZMXSECNQPZUAJD-UHFFFAOYSA-N
XLogP5.60
TPSA151.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[5-(5-Pyrimidin-2-yl-1,3-benzothiazol-2-yl)triazin-4-yl]-1,3-benzoxazole
CID 141071770
2-[5-(6-Methoxy-3-pyridinyl)-4-(1-methylbenzimidazol-2-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141175830
1H-benzimidazol-2-yl-(2H-benzotriazol-4-yl)-(1,3-benzoxazol-2-yl)-(2H-isoindol-1-yl)-(7H-purin-2-yl)-(1,3-thiazol-2-yl)-lambda6-sulfane
CID 141316683
2-[6-(1,3-Benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366307
3-Methyl-1,10,14-triaza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4,6,8,11,13(18),14,16-octaene;3-oxa-1,14-diaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;3-phenyl-1,3,14-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene;3-thia-1,14-diaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
CID 157904919
1,3-benzothiazole;1,3-benzoxazole;imidazo[1,2-c]pyrimidine;3H-indole;pyrazine;pyrazolo[1,5-a]pyridine;pyrimidine;3H-pyrrole;7H-pyrrolo[2,3-b]pyrazine;3H-pyrrolo[3,2-b]pyridine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[2,3-d]pyrimidine
CID 158187443
tetrakis(iridium);5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;5-methyl-2-[3-(7-phenylheptyl)benzene-6-id-1-yl]pyridine;2-methyl-5-(5-phenylpentyl)-4-pyridin-2-yl-3H-pyridin-3-ide;2-[4-(4-phenylbutyl)benzene-6-id-1-yl]-1,3-benzothiazole;2-[5-(2-phenylethyl)-3H-pyridin-3-id-4-yl]-1,3-benzoxazole;1-phenyl-2-(3-phenylbenzene-6-id-1-yl)benzimidazole
CID 158189631
1-benzyl-2-propan-2-ylbenzimidazole;1-phenyl-2-propan-2-ylbenzimidazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole
CID 158264298
ethane;bis(1H-indazole);tetrakis(2-methylpropane);bis(piperidine);2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbenzotriazole;2-propan-2-ylbenzotriazole;2-propan-2-yl-1,3-benzoxazole
CID 158436560
1,3-Benzothiazole;1,3-benzoxazole;1,5-dimethylimidazole;bis(1,5-dimethyl-1,2,4-triazole);1-methyl-1,2,4-triazole
CID 158515831
1,3-benzothiazole;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole
CID 158724885
2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylimidazo[1,2-a]pyridine;2-methyl-3H-indole;2-methylpyrazolo[1,5-a]pyridine;2-methyl-3H-pyrrolo[2,3-b]pyridine;7-methyl-5H-pyrrolo[3,4-b]pyridine;2-methyl-3H-pyrrolo[2,3-c]pyridine;2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 158735251

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole (CID 141190396) is 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole is c1ccc(C2(c3nn[nH]n3)SC(c3nc4ccccc4s3)=C(c3cccc4n[nH]nc34)N2c2nc3ccccc3o2)nc1.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole?
The InChIKey is ZMXSECNQPZUAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N11OS2/c1-3-12-20-17(9-1)32-28(41-20)40-24(16-8-7-11-19-23(16)34-37-33-19)25(26-31-18-10-2-4-13-21(18)42-26)43-29(40,27-35-38-39-36-27)22-14-5-6-15-30-22/h1-15H,(H,33,34,37)(H,35,36,38,39).
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole?
2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole has a molecular weight of 599.67 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-4-(2H-benzotriazol-4-yl)-2-pyridin-2-yl-2-(2H-tetrazol-5-yl)-1,3-thiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 141190396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).