2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole

C30H17N3OS2 — CID 141011839

IUPAC2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3cccc4sc(-c5nc6ccccc6o5)c(-c5nc6ccccc6s5)c34)cc2c1
InChIInChI=1S/C30H17N3OS2/c1-2-10-19-17(8-1)16-22(31-19)18-9-7-15-25-26(18)27(30-33-21-12-4-6-14-24(21)36-30)28(35-25)29-32-20-11-3-5-13-23(20)34-29/h1-16,31H
InChIKeyZEDBDHSZWFKLFU-UHFFFAOYSA-N
MW499.62 g/mol
LogP9.13
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole

2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole (PubChem CID 141011839) has the molecular formula C30H17N3OS2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole
PubChem CID141011839
Molecular FormulaC30H17N3OS2
Molecular Weight499.62 g/mol
Exact Mass499.08
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3cccc4sc(-c5nc6ccccc6o5)c(-c5nc6ccccc6s5)c34)cc2c1
InChIInChI=1S/C30H17N3OS2/c1-2-10-19-17(8-1)16-22(31-19)18-9-7-15-25-26(18)27(30-33-21-12-4-6-14-24(21)36-30)28(35-25)29-32-20-11-3-5-13-23(20)34-29/h1-16,31H
InChIKeyZEDBDHSZWFKLFU-UHFFFAOYSA-N
XLogP9.13
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
N-(3-(benzo[d]oxazol-2-yl)phenyl)-5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 16815504
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-fluorophenyl)-N-[4-(2-phenyl-1,3-benzothiazol-6-yl)phenyl]aniline
CID 174247574
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1117916
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 1335220
N-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzothiazole-2-carboxamide
CID 4259062
6-Phenyl-2-[5-(6-phenyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
CID 14993647
2-(2-Benzoxazol-2-ylethyl)-3-phenylthioindole
CID 22401477
trans-2-(2-Benzoxazol-2-ylethenyl)-3-phenylthioindole
CID 22401491
5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-Dibenzothiophen-3-yl-1,3-benzoxazole
CID 23362623

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole (CID 141011839) is 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3cccc4sc(-c5nc6ccccc6o5)c(-c5nc6ccccc6s5)c34)cc2c1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole?
The InChIKey is ZEDBDHSZWFKLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3OS2/c1-2-10-19-17(8-1)16-22(31-19)18-9-7-15-25-26(18)27(30-33-21-12-4-6-14-24(21)36-30)28(35-25)29-32-20-11-3-5-13-23(20)34-29/h1-16,31H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole?
2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole has a molecular weight of 499.62 g/mol, XLogP of 9.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-4-(1H-indol-2-yl)-1-benzothiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 141011839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).