[4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium

C33H37ClN5O4S+ — CID 163415099

About [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium

[4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium (PubChem CID 163415099) has the molecular formula C33H37ClN5O4S+ and a molecular weight of 635.21 g/mol. Its IUPAC name is [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium.

Molecular Properties

• Compound Name: [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium
• PubChem CID: 163415099
• Molecular Formula: C33H37ClN5O4S+
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.22
• IUPAC Name: [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium
• SMILES: [H]/N=C/c1cc(C2(C=O)CN(c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)CCN2)ccc1[NH2+]C
• InChI: InChI=1S/C33H36ClN5O4S/c1-19-14-25-29(27(20-6-9-23(34)10-7-20)26(19)28(30(41)42)43-32(2,3)4)44-31(38-25)39-13-12-37-33(17-39,18-40)22-8-11-24(36-5)21(15-22)16-35/h6-11,14-16,18,28,35-37H,12-13,17H2,1-5H3,(H,41,42)/p+1/b35-16+
• InChIKey: ADSMQMAYFZPQAE-QNVXDBMFSA-O
• XLogP: 5.19
• TPSA: 132.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium?

The IUPAC name of [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium (CID 163415099) is [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium.

What is the SMILES notation for [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium?

The canonical SMILES for [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium is [H]/N=C/c1cc(C2(C=O)CN(c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)CCN2)ccc1[NH2+]C.

What is the InChIKey of [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium?

The InChIKey is ADSMQMAYFZPQAE-QNVXDBMFSA-O. The full InChI is InChI=1S/C33H36ClN5O4S/c1-19-14-25-29(27(20-6-9-23(34)10-7-20)26(19)28(30(41)42)43-32(2,3)4)44-31(38-25)39-13-12-37-33(17-39,18-40)22-8-11-24(36-5)21(15-22)16-35/h6-11,14-16,18,28,35-37H,12-13,17H2,1-5H3,(H,41,42)/p+1/b35-16+.

What are the key properties of [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium?

[4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium has a molecular weight of 635.21 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[6-[carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-2-formylpiperazin-2-yl]-2-methanimidoylphenyl]-methylazanium is sourced from PubChem (CID 163415099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).