5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole

C37H21N5O2S2 — CID 141329187

IUPAC5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c3nnoc3c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C37H21N5O2S2/c1-7-15-26-20(9-1)17-18-28(45-26)30-31(29-19-21-10-2-8-16-27(21)46-29)35-34(41-42-44-35)33(37-40-24-13-5-6-14-25(24)43-37)32(30)36-38-22-11-3-4-12-23(22)39-36/h1-19,28H,(H,38,39)
InChIKeyJPWBVNAPXGCSAA-UHFFFAOYSA-N
MW631.74 g/mol
LogP10.32
Rot. Bonds4

About 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole

5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole (PubChem CID 141329187) has the molecular formula C37H21N5O2S2 and a molecular weight of 631.74 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole
PubChem CID141329187
Molecular FormulaC37H21N5O2S2
Molecular Weight631.74 g/mol
Exact Mass631.11
IUPAC Name5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole
SMILESC1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c3nnoc3c2-c2cc3ccccc3s2)Sc2ccccc21
InChIInChI=1S/C37H21N5O2S2/c1-7-15-26-20(9-1)17-18-28(45-26)30-31(29-19-21-10-2-8-16-27(21)46-29)35-34(41-42-44-35)33(37-40-24-13-5-6-14-25(24)43-37)32(30)36-38-22-11-3-4-12-23(22)39-36/h1-19,28H,(H,38,39)
InChIKeyJPWBVNAPXGCSAA-UHFFFAOYSA-N
XLogP10.32
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole with MolForge

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Related Compounds

2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 91045967
3-(azocin-2-yl)-7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(2-benzylsulfanylphenyl)-2H-1,3-benzoxazole
CID 91336443
29-[15-(3-Cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
CID 130381975
3-(2-Dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazin-3-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 132081360
2-[2-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-1-naphthalen-1-yl-3,4-dihydronaphthalen-2-yl]-1,3-benzoxazole
CID 140981320
4-(1H-benzimidazol-2-yl)-3-(1,3-benzoxazol-2-yl)-5-(1H-indol-2-yl)-1,2-benzoxazole
CID 140991064
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
CID 140991667
6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one
CID 141015826
2-[7-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-1,3-benzothiazol-2-yl]-1,3-benzoxazole
CID 141026524
2-[2-(1H-benzimidazol-2-yl)-5-(1,2,3-benzothiadiazol-4-yl)-6-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141036240
2-[7-(1,2-benzothiazol-3-yl)-6-(1,3-benzothiazol-2-yl)-2-(1,2-benzoxazol-3-yl)-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141037705
4-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-5-(1-benzothiophen-2-yl)-1,3-benzoxazole
CID 141050981

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole?
The IUPAC name of 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole (CID 141329187) is 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole.
What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole?
The canonical SMILES for 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole is C1=CC(c2c(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4o3)c3nnoc3c2-c2cc3ccccc3s2)Sc2ccccc21.
What is the InChIKey of 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole?
The InChIKey is JPWBVNAPXGCSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5O2S2/c1-7-15-26-20(9-1)17-18-28(45-26)30-31(29-19-21-10-2-8-16-27(21)46-29)35-34(41-42-44-35)33(37-40-24-13-5-6-14-25(24)43-37)32(30)36-38-22-11-3-4-12-23(22)39-36/h1-19,28H,(H,38,39).
What are the key properties of 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole?
5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole has a molecular weight of 631.74 g/mol, XLogP of 10.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-yl)-7-(1-benzothiophen-2-yl)-4-(1,3-benzoxazol-2-yl)-6-(2H-thiochromen-2-yl)-1,2,3-benzoxadiazole is sourced from PubChem (CID 141329187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).