5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

C26H21F2IN4O3S — CID 22243988

About 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid

5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (PubChem CID 22243988) has the molecular formula C26H21F2IN4O3S and a molecular weight of 634.45 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
• PubChem CID: 22243988
• Molecular Formula: C26H21F2IN4O3S
• Molecular Weight: 634.45 g/mol
• Exact Mass: 634.03
• IUPAC Name: 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(F)c1F
• InChI: InChI=1S/C26H21F2IN4O3S/c1-14-12-15(29)6-7-18(14)30-23-17(25(35)36)13-16(21(27)22(23)28)24(34)32-8-10-33(11-9-32)26-31-19-4-2-3-5-20(19)37-26/h2-7,12-13,30H,8-11H2,1H3,(H,35,36)
• InChIKey: RXIGJNPMYKYNGL-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid (CID 22243988) is 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid.

What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is Cc1cc(I)ccc1Nc1c(C(=O)O)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(F)c1F.

What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

The InChIKey is RXIGJNPMYKYNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2IN4O3S/c1-14-12-15(29)6-7-18(14)30-23-17(25(35)36)13-16(21(27)22(23)28)24(34)32-8-10-33(11-9-32)26-31-19-4-2-3-5-20(19)37-26/h2-7,12-13,30H,8-11H2,1H3,(H,35,36).

What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid?

5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid has a molecular weight of 634.45 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-3,4-difluoro-2-(4-iodo-2-methylanilino)benzoic acid is sourced from PubChem (CID 22243988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).