ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea

C45H59ClF6N6O9S2 — CID 159309745

About ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea

ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea (PubChem CID 159309745) has the molecular formula C45H59ClF6N6O9S2 and a molecular weight of 1041.57 g/mol. Its IUPAC name is ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea.

Molecular Properties

• Compound Name: ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea
• PubChem CID: 159309745
• Molecular Formula: C45H59ClF6N6O9S2
• Molecular Weight: 1041.57 g/mol
• Exact Mass: 1040.34
• IUPAC Name: ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea
• SMILES: CCCc1c(OCCCN(C)C(N)=S)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2nc(CC(C)=O)cs2)ccc2c(C(F)(F)F)noc12.CCO.CCOC(=O)CC(=O)CCl
• InChI: InChI=1S/C21H24F3N3O3S.C16H20F3N3O2S.C6H9ClO3.C2H6O/c1-4-6-15-17(8-7-16-18(15)30-26-19(16)21(22,23)24)29-10-5-9-27(3)20-25-14(12-31-20)11-13(2)28;1-3-5-10-12(23-9-4-8-22(2)15(20)25)7-6-11-13(10)24-21-14(11)16(17,18)19;1-2-10-6(9)3-5(8)4-7;1-2-3/h7-8,12H,4-6,9-11H2,1-3H3;6-7H,3-5,8-9H2,1-2H3,(H2,20,25);2-4H2,1H3;3H,2H2,1H3
• InChIKey: LCJPXSLHJYNJPS-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 196.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.57
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The IUPAC name of ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea (CID 159309745) is ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea.

What is the SMILES notation for ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The canonical SMILES for ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea is CCCc1c(OCCCN(C)C(N)=S)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2nc(CC(C)=O)cs2)ccc2c(C(F)(F)F)noc12.CCO.CCOC(=O)CC(=O)CCl.

What is the InChIKey of ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The InChIKey is LCJPXSLHJYNJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S.C16H20F3N3O2S.C6H9ClO3.C2H6O/c1-4-6-15-17(8-7-16-18(15)30-26-19(16)21(22,23)24)29-10-5-9-27(3)20-25-14(12-31-20)11-13(2)28;1-3-5-10-12(23-9-4-8-22(2)15(20)25)7-6-11-13(10)24-21-14(11)16(17,18)19;1-2-10-6(9)3-5(8)4-7;1-2-3/h7-8,12H,4-6,9-11H2,1-3H3;6-7H,3-5,8-9H2,1-2H3,(H2,20,25);2-4H2,1H3;3H,2H2,1H3.

What are the key properties of ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea has a molecular weight of 1041.57 g/mol, XLogP of 9.78, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;ethyl 4-chloro-3-oxobutanoate;1-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-4-yl]propan-2-one;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea is sourced from PubChem (CID 159309745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).