sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide

C42H56BrN8NaO5S4 — CID 167672143

About sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide

sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide (PubChem CID 167672143) has the molecular formula C42H56BrN8NaO5S4 and a molecular weight of 984.12 g/mol. Its IUPAC name is sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide.

Molecular Properties

• Compound Name: sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide
• PubChem CID: 167672143
• Molecular Formula: C42H56BrN8NaO5S4
• Molecular Weight: 984.12 g/mol
• Exact Mass: 982.23
• IUPAC Name: sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide
• SMILES: C1CCOC1.CCCCC(=O)Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1.CCCCC(=O)Nc1ccc(CC(N)=S)cc1.Cc1nc(N)sc1C(=O)CBr.[Na+].[OH-]
• InChI: InChI=1S/C19H22N4OS2.C13H18N2OS.C6H7BrN2OS.C4H8O.Na.H2O/c1-3-4-5-15(24)10-13-6-8-14(9-7-13)22-19-23-16(11-25-19)17-12(2)21-18(20)26-17;1-2-3-4-13(16)15-11-7-5-10(6-8-11)9-12(14)17;1-3-5(4(10)2-7)11-6(8)9-3;1-2-4-5-3-1;;/h6-9,11H,3-5,10H2,1-2H3,(H2,20,21)(H,22,23);5-8H,2-4,9H2,1H3,(H2,14,17)(H,15,16);2H2,1H3,(H2,8,9);1-4H2;;1H2/q;;;;+1;/p-1
• InChIKey: UGVPENMFAANMOB-UHFFFAOYSA-M
• XLogP: 7.08
• TPSA: 231.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.12
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide?

The IUPAC name of sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide (CID 167672143) is sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide.

What is the SMILES notation for sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide?

The canonical SMILES for sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide is C1CCOC1.CCCCC(=O)Cc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1.CCCCC(=O)Nc1ccc(CC(N)=S)cc1.Cc1nc(N)sc1C(=O)CBr.[Na+].[OH-].

What is the InChIKey of sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide?

The InChIKey is UGVPENMFAANMOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N4OS2.C13H18N2OS.C6H7BrN2OS.C4H8O.Na.H2O/c1-3-4-5-15(24)10-13-6-8-14(9-7-13)22-19-23-16(11-25-19)17-12(2)21-18(20)26-17;1-2-3-4-13(16)15-11-7-5-10(6-8-11)9-12(14)17;1-3-5(4(10)2-7)11-6(8)9-3;1-2-4-5-3-1;;/h6-9,11H,3-5,10H2,1-2H3,(H2,20,21)(H,22,23);5-8H,2-4,9H2,1H3,(H2,14,17)(H,15,16);2H2,1H3,(H2,8,9);1-4H2;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide?

sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide has a molecular weight of 984.12 g/mol, XLogP of 7.08, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(2-amino-4-methyl-1,3-thiazol-5-yl)-2-bromoethanone;1-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]hexan-2-one;N-[4-(2-amino-2-sulfanylideneethyl)phenyl]pentanamide;oxolane;hydroxide is sourced from PubChem (CID 167672143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).