[4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium

C33H40N5O6S2+ — CID 143843669

About [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium

[4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium (PubChem CID 143843669) has the molecular formula C33H40N5O6S2+ and a molecular weight of 666.85 g/mol. Its IUPAC name is [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium.

Molecular Properties

• Compound Name: [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium
• PubChem CID: 143843669
• Molecular Formula: C33H40N5O6S2+
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.24
• IUPAC Name: [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium
• SMILES: Cc1nc(C(=O)N2CCOC3(CCN(CC[OH+]c4cc(C)c(CNCC(=O)c5ccc(O)c6[nH]c(=O)sc56)cc4C)CC3)C2)cs1
• InChI: InChI=1S/C33H39N5O6S2/c1-20-15-28(21(2)14-23(20)16-34-17-27(40)24-4-5-26(39)29-30(24)46-32(42)36-29)43-12-10-37-8-6-33(7-9-37)19-38(11-13-44-33)31(41)25-18-45-22(3)35-25/h4-5,14-15,18,34,39H,6-13,16-17,19H2,1-3H3,(H,36,42)/p+1
• InChIKey: VCDNQPYHYXIQDK-UHFFFAOYSA-O
• XLogP: 3.90
• TPSA: 140.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium?

The IUPAC name of [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium (CID 143843669) is [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium.

What is the SMILES notation for [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium?

The canonical SMILES for [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium is Cc1nc(C(=O)N2CCOC3(CCN(CC[OH+]c4cc(C)c(CNCC(=O)c5ccc(O)c6[nH]c(=O)sc56)cc4C)CC3)C2)cs1.

What is the InChIKey of [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium?

The InChIKey is VCDNQPYHYXIQDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39N5O6S2/c1-20-15-28(21(2)14-23(20)16-34-17-27(40)24-4-5-26(39)29-30(24)46-32(42)36-29)43-12-10-37-8-6-33(7-9-37)19-38(11-13-44-33)31(41)25-18-45-22(3)35-25/h4-5,14-15,18,34,39H,6-13,16-17,19H2,1-3H3,(H,36,42)/p+1.

What are the key properties of [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium?

[4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium has a molecular weight of 666.85 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)-2-oxoethyl]amino]methyl]-2,5-dimethylphenyl]-[2-[4-(2-methyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]oxidanium is sourced from PubChem (CID 143843669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).