2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C25H17Cl4N3O5S2 — CID 18898582

About 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18898582) has the molecular formula C25H17Cl4N3O5S2 and a molecular weight of 645.37 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18898582
• Molecular Formula: C25H17Cl4N3O5S2
• Molecular Weight: 645.37 g/mol
• Exact Mass: 642.94
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c3)sc2c1
• InChI: InChI=1S/C25H17Cl4N3O5S2/c1-2-37-12-6-7-14-15(9-12)39-25(31-14)32-16(33)10-38-13-5-3-4-11(8-13)30-23(34)17-18(24(35)36)20(27)22(29)21(28)19(17)26/h3-9H,2,10H2,1H3,(H,30,34)(H,35,36)(H,31,32,33)
• InChIKey: NJEQDNPYTFXFFD-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.37
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18898582) is 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCOc1ccc2nc(NC(=O)CSc3cccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c3)sc2c1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is NJEQDNPYTFXFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl4N3O5S2/c1-2-37-12-6-7-14-15(9-12)39-25(31-14)32-16(33)10-38-13-5-3-4-11(8-13)30-23(34)17-18(24(35)36)20(27)22(29)21(28)19(17)26/h3-9H,2,10H2,1H3,(H,30,34)(H,35,36)(H,31,32,33).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 645.37 g/mol, XLogP of 7.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18898582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).