2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

C74H74F2N6O18S4 — CID 158534141

About 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate

2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 158534141) has the molecular formula C74H74F2N6O18S4 and a molecular weight of 1501.69 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
• PubChem CID: 158534141
• Molecular Formula: C74H74F2N6O18S4
• Molecular Weight: 1501.69 g/mol
• Exact Mass: 1500.39
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc21.COc1ccc(CN2Cc3cc(C=O)ccc3S2(=O)=O)c(OC)c1.COc1ccc(CN2Cc3cc(CO)ccc3S2(=O)=O)c(OC)c1.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O
• InChI: InChI=1S/C21H21FN2O4S.C19H17FN2O4S.C17H19NO5S.C17H17NO5S/c1-3-28-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-29(20,26)27;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24;2*1-22-15-5-4-13(16(8-15)23-2)9-18-10-14-7-12(11-19)3-6-17(14)24(18,20)21/h4-8,10,23H,3,9,11-12H2,1-2H3;2-6,8,21H,7,9-10H2,1H3,(H,23,24);3-8,19H,9-11H2,1-2H3;3-8,11H,9-10H2,1-2H3
• InChIKey: HNSSSWZFPGKWNX-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 314.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.69
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate (CID 158534141) is 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc21.COc1ccc(CN2Cc3cc(C=O)ccc3S2(=O)=O)c(OC)c1.COc1ccc(CN2Cc3cc(CO)ccc3S2(=O)=O)c(OC)c1.Cc1c(Cc2ccc3c(c2)CNS3(=O)=O)c2cc(F)ccc2n1CC(=O)O.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?

The InChIKey is HNSSSWZFPGKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S.C19H17FN2O4S.C17H19NO5S.C17H17NO5S/c1-3-28-21(25)12-24-13(2)17(18-10-16(22)5-6-19(18)24)9-14-4-7-20-15(8-14)11-23-29(20,26)27;1-11-15(7-12-2-5-18-13(6-12)9-21-27(18,25)26)16-8-14(20)3-4-17(16)22(11)10-19(23)24;2*1-22-15-5-4-13(16(8-15)23-2)9-18-10-14-7-12(11-19)3-6-17(14)24(18,20)21/h4-8,10,23H,3,9,11-12H2,1-2H3;2-6,8,21H,7,9-10H2,1H3,(H,23,24);3-8,19H,9-11H2,1-2H3;3-8,11H,9-10H2,1-2H3.

What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate?

2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 1501.69 g/mol, XLogP of 9.71, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazole-5-carbaldehyde;[2-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-5-yl]methanol;2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid;ethyl 2-[3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 158534141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).