N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

C34H25Cl3N8O4S3 — CID 159569609

About N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide

N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 159569609) has the molecular formula C34H25Cl3N8O4S3 and a molecular weight of 812.19 g/mol. Its IUPAC name is N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 159569609
• Molecular Formula: C34H25Cl3N8O4S3
• Molecular Weight: 812.19 g/mol
• Exact Mass: 810.02
• IUPAC Name: N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
• InChI: InChI=1S/C20H14Cl2N4O3S2.C14H11ClN4OS/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15;1-7(20)18-14-19-11-3-2-8(5-12(11)21-14)9-4-10(16)13(15)17-6-9/h2-10,26H,1H3,(H,24,25,27);2-6H,16H2,1H3,(H,18,19,20)
• InChIKey: MHQLMXFGEKQZNM-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 181.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.19
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide (CID 159569609) is N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(N)c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1.

What is the InChIKey of N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is MHQLMXFGEKQZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3S2.C14H11ClN4OS/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(22)23-10-13)26-31(28,29)15-5-3-14(21)4-6-15;1-7(20)18-14-19-11-3-2-8(5-12(11)21-14)9-4-10(16)13(15)17-6-9/h2-10,26H,1H3,(H,24,25,27);2-6H,16H2,1H3,(H,18,19,20).

What are the key properties of N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide?

N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 812.19 g/mol, XLogP of 8.98, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-amino-6-chloro-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide;N-[6-[6-chloro-5-[(4-chlorophenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 159569609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).