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

C24H27F2N3O3S2 — CID 59599291

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

4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol (PubChem CID 59599291) has the molecular formula C24H27F2N3O3S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol.

Molecular Properties

• Compound Name: 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol
• PubChem CID: 59599291
• Molecular Formula: C24H27F2N3O3S2
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.15
• IUPAC Name: 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol
• SMILES: CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1nccs1)CS(=O)(=O)C2
• InChI: InChI=1S/C24H27F2N3O3S2/c1-2-15-3-4-17-13-34(31,32)14-22(20(17)9-15)28-12-23(30)21(29-24-27-5-6-33-24)10-16-7-18(25)11-19(26)8-16/h3-9,11,21-23,28,30H,2,10,12-14H2,1H3,(H,27,29)
• InChIKey: HTPKHPHPOGNZOQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol (CID 59599291) is 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol.

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

The canonical SMILES for 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol is CCc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)Nc1nccs1)CS(=O)(=O)C2.

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

The InChIKey is HTPKHPHPOGNZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S2/c1-2-15-3-4-17-13-34(31,32)14-22(20(17)9-15)28-12-23(30)21(29-24-27-5-6-33-24)10-16-7-18(25)11-19(26)8-16/h3-9,11,21-23,28,30H,2,10,12-14H2,1H3,(H,27,29).

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

4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol has a molecular weight of 507.63 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluorophenyl)-1-[(6-ethyl-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl)amino]-3-(1,3-thiazol-2-ylamino)butan-2-ol is sourced from PubChem (CID 59599291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).