1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C51H63BrN8O16S10 — CID 158330657

About 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 158330657) has the molecular formula C51H63BrN8O16S10 and a molecular weight of 1444.68 g/mol. Its IUPAC name is 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
• PubChem CID: 158330657
• Molecular Formula: C51H63BrN8O16S10
• Molecular Weight: 1444.68 g/mol
• Exact Mass: 1442.08
• IUPAC Name: 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.COC(CSC)OC.COC(OC)C(Br)SC.CS(=O)(=O)c1cnc(NC(=O)c2ccccc2O)s1.CSc1cnc(N)s1.CSc1cnc(NC(=O)c2ccccc2OC(C)=O)s1
• InChI: InChI=1S/C13H12N2O5S2.C13H12N2O3S2.C11H10N2O4S2.C5H11BrO2S.C5H12O2S.C4H6N2S2/c1-8(16)20-10-6-4-3-5-9(10)12(17)15-13-14-7-11(21-13)22(2,18)19;1-8(16)18-10-6-4-3-5-9(10)12(17)15-13-14-7-11(19-2)20-13;1-19(16,17)9-6-12-11(18-9)13-10(15)7-4-2-3-5-8(7)14;1-7-5(8-2)4(6)9-3;1-6-5(7-2)4-8-3;1-7-3-2-6-4(5)8-3/h3-7H,1-2H3,(H,14,15,17);3-7H,1-2H3,(H,14,15,17);2-6,14H,1H3,(H,12,13,15);4-5H,1-3H3;5H,4H2,1-3H3;2H,1H3,(H2,5,6)
• InChIKey: GPYSQVAGSMHIEE-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 342.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.68
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?

The IUPAC name of 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 158330657) is 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

What is the SMILES notation for 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?

The canonical SMILES for 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ncc(S(C)(=O)=O)s1.COC(CSC)OC.COC(OC)C(Br)SC.CS(=O)(=O)c1cnc(NC(=O)c2ccccc2O)s1.CSc1cnc(N)s1.CSc1cnc(NC(=O)c2ccccc2OC(C)=O)s1.

What is the InChIKey of 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?

The InChIKey is GPYSQVAGSMHIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S2.C13H12N2O3S2.C11H10N2O4S2.C5H11BrO2S.C5H12O2S.C4H6N2S2/c1-8(16)20-10-6-4-3-5-9(10)12(17)15-13-14-7-11(21-13)22(2,18)19;1-8(16)18-10-6-4-3-5-9(10)12(17)15-13-14-7-11(19-2)20-13;1-19(16,17)9-6-12-11(18-9)13-10(15)7-4-2-3-5-8(7)14;1-7-5(8-2)4(6)9-3;1-6-5(7-2)4-8-3;1-7-3-2-6-4(5)8-3/h3-7H,1-2H3,(H,14,15,17);3-7H,1-2H3,(H,14,15,17);2-6,14H,1H3,(H,12,13,15);4-5H,1-3H3;5H,4H2,1-3H3;2H,1H3,(H2,5,6).

What are the key properties of 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?

1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 1444.68 g/mol, XLogP of 10.38, 20 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2,2-dimethoxy-1-methylsulfanylethane;1,1-dimethoxy-2-methylsulfanylethane;2-hydroxy-N-(5-methylsulfonyl-1,3-thiazol-2-yl)benzamide;5-methylsulfanyl-1,3-thiazol-2-amine;[2-[(5-methylsulfanyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 158330657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).