3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one

C55H45ClN8O6S — CID 159449575

About 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one

3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one (PubChem CID 159449575) has the molecular formula C55H45ClN8O6S and a molecular weight of 981.53 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
• PubChem CID: 159449575
• Molecular Formula: C55H45ClN8O6S
• Molecular Weight: 981.53 g/mol
• Exact Mass: 980.29
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
• SMILES: CN(C)c1ccc2cc(-c3nc4ccc(Cl)cc4s3)c(=O)oc2c1.CN(C)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CN(C)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
• InChI: InChI=1S/C19H17N3O2.C18H13ClN2O2S.C18H15N3O2/c1-21(2)13-9-8-12-10-14(19(23)24-17(12)11-13)18-20-15-6-4-5-7-16(15)22(18)3;1-21(2)12-5-3-10-7-13(18(22)23-15(10)9-12)17-20-14-6-4-11(19)8-16(14)24-17;1-21(2)12-8-7-11-9-13(18(22)23-16(11)10-12)17-19-14-5-3-4-6-15(14)20-17/h4-11H,1-3H3;3-9H,1-2H3;3-10H,1-2H3,(H,19,20)
• InChIKey: LTEUAXFPVLRRKX-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 159.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.53
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one (CID 159449575) is 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one is CN(C)c1ccc2cc(-c3nc4ccc(Cl)cc4s3)c(=O)oc2c1.CN(C)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1.CN(C)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?

The InChIKey is LTEUAXFPVLRRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C18H13ClN2O2S.C18H15N3O2/c1-21(2)13-9-8-12-10-14(19(23)24-17(12)11-13)18-20-15-6-4-5-7-16(15)22(18)3;1-21(2)12-5-3-10-7-13(18(22)23-15(10)9-12)17-20-14-6-4-11(19)8-16(14)24-17;1-21(2)12-8-7-11-9-13(18(22)23-16(11)10-12)17-19-14-5-3-4-6-15(14)20-17/h4-11H,1-3H3;3-9H,1-2H3;3-10H,1-2H3,(H,19,20).

What are the key properties of 3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one?

3-(1H-benzimidazol-2-yl)-7-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one has a molecular weight of 981.53 g/mol, XLogP of 11.60, 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-(dimethylamino)chromen-2-one;3-(6-chloro-1,3-benzothiazol-2-yl)-7-(dimethylamino)chromen-2-one;7-(dimethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one is sourced from PubChem (CID 159449575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).