tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium

C26H34N3O4S3+ — CID 163648747

IUPACtert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO[S+](C)C(C)(C)C
InChIInChI=1S/C26H34N3O4S3/c1-19-24(36(31,32)27-16-17-33-35(6)26(2,3)4)34-25(28-19)29(5)23(30)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,27H,16-18H2,1-6H3/q+1
InChIKeyIKKVFUMKKIOENA-UHFFFAOYSA-N
MW548.78 g/mol
LogP4.58
Rot. Bonds10

About tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium

tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium (PubChem CID 163648747) has the molecular formula C26H34N3O4S3+ and a molecular weight of 548.78 g/mol. Its IUPAC name is tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium.

Molecular Properties

Compound Nametert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium
PubChem CID163648747
Molecular FormulaC26H34N3O4S3+
Molecular Weight548.78 g/mol
Exact Mass548.17
IUPAC Nametert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium
SMILESCc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO[S+](C)C(C)(C)C
InChIInChI=1S/C26H34N3O4S3/c1-19-24(36(31,32)27-16-17-33-35(6)26(2,3)4)34-25(28-19)29(5)23(30)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,27H,16-18H2,1-6H3/q+1
InChIKeyIKKVFUMKKIOENA-UHFFFAOYSA-N
XLogP4.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium?
The IUPAC name of tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium (CID 163648747) is tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium.
What is the SMILES notation for tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium?
The canonical SMILES for tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium is Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO[S+](C)C(C)(C)C.
What is the InChIKey of tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium?
The InChIKey is IKKVFUMKKIOENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N3O4S3/c1-19-24(36(31,32)27-16-17-33-35(6)26(2,3)4)34-25(28-19)29(5)23(30)18-20-12-14-22(15-13-20)21-10-8-7-9-11-21/h7-15,27H,16-18H2,1-6H3/q+1.
What are the key properties of tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium?
tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium has a molecular weight of 548.78 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-methyl-[2-[[4-methyl-2-[methyl-[2-(4-phenylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfonylamino]ethoxy]sulfanium is sourced from PubChem (CID 163648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).