3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol

C24H26BrF2N3O3S2 — CID 59599396

About 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol

3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol (PubChem CID 59599396) has the molecular formula C24H26BrF2N3O3S2 and a molecular weight of 586.52 g/mol. Its IUPAC name is 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol.

Molecular Properties

• Compound Name: 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol
• PubChem CID: 59599396
• Molecular Formula: C24H26BrF2N3O3S2
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.06
• IUPAC Name: 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1cnc(Br)s1)CS(=O)(=O)C2
• InChI: InChI=1S/C24H26BrF2N3O3S2/c1-2-14-3-4-16-12-35(32,33)13-21(19(16)7-14)28-10-22(31)20(30-23-11-29-24(25)34-23)8-15-5-17(26)9-18(27)6-15/h3-7,9,11,20-22,28,30-31H,2,8,10,12-13H2,1H3
• InChIKey: UNEPJLCBKYDCAL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol?

The IUPAC name of 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol (CID 59599396) is 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol.

What is the SMILES notation for 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol?

The canonical SMILES for 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1cnc(Br)s1)CS(=O)(=O)C2.

What is the InChIKey of 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol?

The InChIKey is UNEPJLCBKYDCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N3O3S2/c1-2-14-3-4-16-12-35(32,33)13-21(19(16)7-14)28-10-22(31)20(30-23-11-29-24(25)34-23)8-15-5-17(26)9-18(27)6-15/h3-7,9,11,20-22,28,30-31H,2,8,10,12-13H2,1H3.

What are the key properties of 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol?

3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol has a molecular weight of 586.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-1,3-thiazol-5-yl)amino]-4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).