3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one

C61H50ClN7O7S — CID 165026349

IUPAC3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
SMILESCC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1
InChIInChI=1S/C21H18N2O2S.C20H15ClN2O3.C20H17N3O2/c1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-11-9-23(10-11)14-4-2-12-6-15(20(24)26-18(12)8-14)19-22-16-7-13(21)3-5-17(16)25-19;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-7,10-11,13H,8-9,12H2,1H3;2-8,11H,9-10H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyLYIINWBWCZXZBB-UHFFFAOYSA-N
MW1060.63 g/mol
LogP13.42
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one

3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one (PubChem CID 165026349) has the molecular formula C61H50ClN7O7S and a molecular weight of 1060.63 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
PubChem CID165026349
Molecular FormulaC61H50ClN7O7S
Molecular Weight1060.63 g/mol
Exact Mass1059.32
IUPAC Name3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one
SMILESCC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1
InChIInChI=1S/C21H18N2O2S.C20H15ClN2O3.C20H17N3O2/c1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-11-9-23(10-11)14-4-2-12-6-15(20(24)26-18(12)8-14)19-22-16-7-13(21)3-5-17(16)25-19;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-7,10-11,13H,8-9,12H2,1H3;2-8,11H,9-10H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22)
InChIKeyLYIINWBWCZXZBB-UHFFFAOYSA-N
XLogP13.42
TPSA167.95 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.63
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one (CID 165026349) is 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one is CC1CCN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5cc(Cl)ccc5o4)c(=O)oc3c2)C1.CC1CN(c2ccc3cc(-c4nc5ccccc5[nH]4)c(=O)oc3c2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
The InChIKey is LYIINWBWCZXZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S.C20H15ClN2O3.C20H17N3O2/c1-13-8-9-23(12-13)15-7-6-14-10-16(21(24)25-18(14)11-15)20-22-17-4-2-3-5-19(17)26-20;1-11-9-23(10-11)14-4-2-12-6-15(20(24)26-18(12)8-14)19-22-16-7-13(21)3-5-17(16)25-19;1-12-10-23(11-12)14-7-6-13-8-15(20(24)25-18(13)9-14)19-21-16-4-2-3-5-17(16)22-19/h2-7,10-11,13H,8-9,12H2,1H3;2-8,11H,9-10H2,1H3;2-9,12H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one?
3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one has a molecular weight of 1060.63 g/mol, XLogP of 13.42, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(3-methylpyrrolidin-1-yl)chromen-2-one;3-(5-chloro-1,3-benzoxazol-2-yl)-7-(3-methylazetidin-1-yl)chromen-2-one is sourced from PubChem (CID 165026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).