2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole

C28H16N12O2S3 — CID 141114153

IUPAC2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole
SMILESc1ccc2sc(C3=C(c4ccsn4)C(c4nccs4)=C(c4nn[nH]n4)C(c4cn[nH]n4)(c4ccon4)C3c3ncco3)nc2c1
InChIInChI=1S/C28H16N12O2S3/c1-2-4-16-14(3-1)32-27(45-16)21-19(15-6-11-44-37-15)20(26-30-8-12-43-26)22(24-34-39-40-35-24)28(17-5-9-42-36-17,18-13-31-38-33-18)23(21)25-29-7-10-41-25/h1-13,23H,(H,31,33,38)(H,34,35,39,40)
InChIKeyMSXJUDBZXKIFNH-UHFFFAOYSA-N
MW648.72 g/mol
LogP5.12
Rot. Bonds7

About 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole

2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole (PubChem CID 141114153) has the molecular formula C28H16N12O2S3 and a molecular weight of 648.72 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole
PubChem CID141114153
Molecular FormulaC28H16N12O2S3
Molecular Weight648.72 g/mol
Exact Mass648.07
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole
SMILESc1ccc2sc(C3=C(c4ccsn4)C(c4nccs4)=C(c4nn[nH]n4)C(c4cn[nH]n4)(c4ccon4)C3c3ncco3)nc2c1
InChIInChI=1S/C28H16N12O2S3/c1-2-4-16-14(3-1)32-27(45-16)21-19(15-6-11-44-37-15)20(26-30-8-12-43-26)22(24-34-39-40-35-24)28(17-5-9-42-36-17,18-13-31-38-33-18)23(21)25-29-7-10-41-25/h1-13,23H,(H,31,33,38)(H,34,35,39,40)
InChIKeyMSXJUDBZXKIFNH-UHFFFAOYSA-N
XLogP5.12
TPSA186.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1,2-oxazol-3-yl)-3-(2H-tetrazol-5-yl)-1-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)-4-(2H-triazol-4-yl)piperidin-3-yl]-1,3-oxazole
CID 140977166
2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
CID 141026719

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole (CID 141114153) is 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole is c1ccc2sc(C3=C(c4ccsn4)C(c4nccs4)=C(c4nn[nH]n4)C(c4cn[nH]n4)(c4ccon4)C3c3ncco3)nc2c1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole?
The InChIKey is MSXJUDBZXKIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N12O2S3/c1-2-4-16-14(3-1)32-27(45-16)21-19(15-6-11-44-37-15)20(26-30-8-12-43-26)22(24-34-39-40-35-24)28(17-5-9-42-36-17,18-13-31-38-33-18)23(21)25-29-7-10-41-25/h1-13,23H,(H,31,33,38)(H,34,35,39,40).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole?
2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole has a molecular weight of 648.72 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)-6-(1,2-oxazol-3-yl)-5-(2H-tetrazol-5-yl)-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-oxazole is sourced from PubChem (CID 141114153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).