2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

C33H36N6O3S3 — CID 124598405

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4n[nH]c(COc5ccc(C(C)(C)C)cc5)n4)cc3s2)c(C)c1
InChIInChI=1S/C33H36N6O3S3/c1-19-13-20(2)30(21(3)14-19)37-29(41)18-44-32-35-25-12-9-23(15-26(25)45-32)34-28(40)17-43-31-36-27(38-39-31)16-42-24-10-7-22(8-11-24)33(4,5)6/h7-15H,16-18H2,1-6H3,(H,34,40)(H,37,41)(H,36,38,39)
InChIKeyFRSFPXJXFWONKU-UHFFFAOYSA-N
MW660.89 g/mol
LogP7.68
Rot. Bonds11

About 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide

2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (PubChem CID 124598405) has the molecular formula C33H36N6O3S3 and a molecular weight of 660.89 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
PubChem CID124598405
Molecular FormulaC33H36N6O3S3
Molecular Weight660.89 g/mol
Exact Mass660.20
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4n[nH]c(COc5ccc(C(C)(C)C)cc5)n4)cc3s2)c(C)c1
InChIInChI=1S/C33H36N6O3S3/c1-19-13-20(2)30(21(3)14-19)37-29(41)18-44-32-35-25-12-9-23(15-26(25)45-32)34-28(40)17-43-31-36-27(38-39-31)16-42-24-10-7-22(8-11-24)33(4,5)6/h7-15H,16-18H2,1-6H3,(H,34,40)(H,37,41)(H,36,38,39)
InChIKeyFRSFPXJXFWONKU-UHFFFAOYSA-N
XLogP7.68
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529326
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 3475710
2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378755
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
2-methoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 5134697
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
N-(4-bromo-3-methylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378959
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
N-(4-iodo-2,6-dimethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378715

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide (CID 124598405) is 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is Cc1cc(C)c(NC(=O)CSc2nc3ccc(NC(=O)CSc4n[nH]c(COc5ccc(C(C)(C)C)cc5)n4)cc3s2)c(C)c1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is FRSFPXJXFWONKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S3/c1-19-13-20(2)30(21(3)14-19)37-29(41)18-44-32-35-25-12-9-23(15-26(25)45-32)34-28(40)17-43-31-36-27(38-39-31)16-42-24-10-7-22(8-11-24)33(4,5)6/h7-15H,16-18H2,1-6H3,(H,34,40)(H,37,41)(H,36,38,39).
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide?
2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 660.89 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 124598405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).