3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid

C63H38ClF3N2O12S2 — CID 159650936

About 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid

3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid (PubChem CID 159650936) has the molecular formula C63H38ClF3N2O12S2 and a molecular weight of 1171.58 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid
• PubChem CID: 159650936
• Molecular Formula: C63H38ClF3N2O12S2
• Molecular Weight: 1171.58 g/mol
• Exact Mass: 1170.15
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid
• SMILES: C=Cc1ccc(Oc2cc3ccc(C)cc3oc2=O)c(C(=O)O)c1.Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2cc(Cl)ccc2cc1C(F)(F)F
• InChI: InChI=1S/C19H14O5.C17H9NO3S.C17H11NO2S.C10H4ClF3O2/c1-3-12-5-7-15(14(9-12)18(20)21)23-17-10-13-6-4-11(2)8-16(13)24-19(17)22;19-9-10-5-6-11-8-12(17(20)21-14(11)7-10)16-18-13-3-1-2-4-15(13)22-16;1-10-6-7-11-9-12(17(19)20-14(11)8-10)16-18-13-4-2-3-5-15(13)21-16;11-6-2-1-5-3-7(10(12,13)14)9(15)16-8(5)4-6/h3-10H,1H2,2H3,(H,20,21);1-9H;2-9H,1H3;1-4H
• InChIKey: MRODOVNBWKCNQE-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 210.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.58
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid (CID 159650936) is 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid is C=Cc1ccc(Oc2cc3ccc(C)cc3oc2=O)c(C(=O)O)c1.Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=Cc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.O=c1oc2cc(Cl)ccc2cc1C(F)(F)F.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid?

The InChIKey is MRODOVNBWKCNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5.C17H9NO3S.C17H11NO2S.C10H4ClF3O2/c1-3-12-5-7-15(14(9-12)18(20)21)23-17-10-13-6-4-11(2)8-16(13)24-19(17)22;19-9-10-5-6-11-8-12(17(20)21-14(11)7-10)16-18-13-3-1-2-4-15(13)22-16;1-10-6-7-11-9-12(17(19)20-14(11)8-10)16-18-13-4-2-3-5-15(13)21-16;11-6-2-1-5-3-7(10(12,13)14)9(15)16-8(5)4-6/h3-10H,1H2,2H3,(H,20,21);1-9H;2-9H,1H3;1-4H.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid?

3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid has a molecular weight of 1171.58 g/mol, XLogP of 15.96, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-methylchromen-2-one;3-(1,3-benzothiazol-2-yl)-2-oxochromene-7-carbaldehyde;7-chloro-3-(trifluoromethyl)chromen-2-one;5-ethenyl-2-(7-methyl-2-oxochromen-3-yl)oxybenzoic acid is sourced from PubChem (CID 159650936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).