6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one

C43H25N5O3S — CID 141056962

IUPAC6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one
SMILESO=c1oc2cc(-c3ccco3)c(-c3nc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c2c(-c2nc3ccccc3s2)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C43H25N5O3S/c49-43-38(32-21-24-11-2-4-13-27(24)45-32)40(42-48-30-16-7-8-18-35(30)52-42)39-34(51-43)22-25(33-17-9-19-50-33)36(41-46-28-14-5-6-15-29(28)47-41)37(39)31-20-23-10-1-3-12-26(23)44-31/h1-22,44-45H,(H,46,47)
InChIKeyLYRJPSFIWAJMLY-UHFFFAOYSA-N
MW691.77 g/mol
LogP11.17
Rot. Bonds5

About 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one

6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one (PubChem CID 141056962) has the molecular formula C43H25N5O3S and a molecular weight of 691.77 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one
PubChem CID141056962
Molecular FormulaC43H25N5O3S
Molecular Weight691.77 g/mol
Exact Mass691.17
IUPAC Name6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one
SMILESO=c1oc2cc(-c3ccco3)c(-c3nc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c2c(-c2nc3ccccc3s2)c1-c1cc2ccccc2[nH]1
InChIInChI=1S/C43H25N5O3S/c49-43-38(32-21-24-11-2-4-13-27(24)45-32)40(42-48-30-16-7-8-18-35(30)52-42)39-34(51-43)22-25(33-17-9-19-50-33)36(41-46-28-14-5-6-15-29(28)47-41)37(39)31-20-23-10-1-3-12-26(23)44-31/h1-22,44-45H,(H,46,47)
InChIKeyLYRJPSFIWAJMLY-UHFFFAOYSA-N
XLogP11.17
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.77
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)quinolin-2-yl]-1,3-benzothiazole
CID 141050959
2-(furan-2-yl)-1H-benzimidazole;hydrochloride
CID 163330035
2-[3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(1H-indol-2-yl)-5-pyrazin-2-ylphenyl]-1H-benzimidazole
CID 141050991
2-[6-(1H-benzimidazol-2-yl)-2H-benzotriazol-5-yl]-1,3-benzothiazole
CID 91160562
2-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-4-(1H-indazol-3-yl)-7-(1H-indol-2-yl)-1,3-benzothiazole
CID 141189608
2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-5,6-dithiophen-2-ylphenyl]-1H-indole
CID 141275777
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
2-[5-(furan-2-yl)-4-phenyl-1H-pyrazol-3-yl]-1H-benzimidazole
CID 2110554
4-[2-(1-benzothiophen-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-3-thiophen-2-yl-1-benzofuran-5-yl]-1H-benzotriazole
CID 141105122
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
6-(1,3-benzothiazol-2-yl)-2-(furan-2-yl)pyrimidin-4-amine
CID 59683107
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one (CID 141056962) is 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one is O=c1oc2cc(-c3ccco3)c(-c3nc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c2c(-c2nc3ccccc3s2)c1-c1cc2ccccc2[nH]1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one?
The InChIKey is LYRJPSFIWAJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5O3S/c49-43-38(32-21-24-11-2-4-13-27(24)45-32)40(42-48-30-16-7-8-18-35(30)52-42)39-34(51-43)22-25(33-17-9-19-50-33)36(41-46-28-14-5-6-15-29(28)47-41)37(39)31-20-23-10-1-3-12-26(23)44-31/h1-22,44-45H,(H,46,47).
What are the key properties of 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one?
6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one has a molecular weight of 691.77 g/mol, XLogP of 11.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(furan-2-yl)-3,5-bis(1H-indol-2-yl)chromen-2-one is sourced from PubChem (CID 141056962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).