2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C60H51BBr4F2IN7O4S5 — CID 157103777

About 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 157103777) has the molecular formula C60H51BBr4F2IN7O4S5 and a molecular weight of 1589.78 g/mol. Its IUPAC name is 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 157103777
• Molecular Formula: C60H51BBr4F2IN7O4S5
• Molecular Weight: 1589.78 g/mol
• Exact Mass: 1584.84
• IUPAC Name: 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
• SMILES: Brc1nccs1.Cc1ccc(-c2nccs2)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc(-c2nccs2)cc1Br.Cc1ccc(B(O)O)cc1Br.Cc1ccc(I)cc1Br.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
• InChI: InChI=1S/C21H16FN3OS2.C12H11FN2OS.C10H8BrNS.C7H8BBrO2.C7H6BrI.C3H2BrNS/c1-11-2-3-13(20-23-6-7-27-20)8-14(11)12-4-5-17-18(9-12)28-21(24-17)25-19(26)15-10-16(15)22;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-7-2-3-8(6-9(7)11)10-12-4-5-13-10;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9)4-7(5)8;4-3-5-1-2-6-3/h2-9,15-16H,10H2,1H3,(H,24,25,26);2-4,7-8H,5H2,1H3,(H,14,15,16);2-6H,1H3;2-4,10-11H,1H3;2-4H,1H3;1-2H/t15-,16+;7-,8+;;;;/m11..../s1
• InChIKey: AGBIYKZWETZLLF-YTFVLIKFSA-N
• XLogP: 18.18
• TPSA: 163.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.78
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 157103777) is 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Brc1nccs1.Cc1ccc(-c2nccs2)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc(-c2nccs2)cc1Br.Cc1ccc(B(O)O)cc1Br.Cc1ccc(I)cc1Br.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.

What is the InChIKey of 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

The InChIKey is AGBIYKZWETZLLF-YTFVLIKFSA-N. The full InChI is InChI=1S/C21H16FN3OS2.C12H11FN2OS.C10H8BrNS.C7H8BBrO2.C7H6BrI.C3H2BrNS/c1-11-2-3-13(20-23-6-7-27-20)8-14(11)12-4-5-17-18(9-12)28-21(24-17)25-19(26)15-10-16(15)22;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-7-2-3-8(6-9(7)11)10-12-4-5-13-10;1-5-2-3-6(8(10)11)4-7(5)9;1-5-2-3-6(9)4-7(5)8;4-3-5-1-2-6-3/h2-9,15-16H,10H2,1H3,(H,24,25,26);2-4,7-8H,5H2,1H3,(H,14,15,16);2-6H,1H3;2-4,10-11H,1H3;2-4H,1H3;1-2H/t15-,16+;7-,8+;;;;/m11..../s1.

What are the key properties of 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?

2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 1589.78 g/mol, XLogP of 18.18, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-iodo-1-methylbenzene;(3-bromo-4-methylphenyl)boronic acid;2-(3-bromo-4-methylphenyl)-1,3-thiazole;2-bromo-1,3-thiazole;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-[6-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 157103777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).