N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide

C25H23N3O2S3 — CID 46264207

IUPACN-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)c1
InChIInChI=1S/C25H23N3O2S3/c1-16-10-17(2)12-19(11-16)27-24(30)15-32-25-28-21-9-8-18(13-22(21)33-25)26-23(29)14-31-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyUYKLIWMXSIZUBG-UHFFFAOYSA-N
MW493.68 g/mol
LogP6.37
Rot. Bonds8

About N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide

N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide (PubChem CID 46264207) has the molecular formula C25H23N3O2S3 and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
PubChem CID46264207
Molecular FormulaC25H23N3O2S3
Molecular Weight493.68 g/mol
Exact Mass493.10
IUPAC NameN-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)c1
InChIInChI=1S/C25H23N3O2S3/c1-16-10-17(2)12-19(11-16)27-24(30)15-32-25-28-21-9-8-18(13-22(21)33-25)26-23(29)14-31-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyUYKLIWMXSIZUBG-UHFFFAOYSA-N
XLogP6.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dimethylphenyl)-2-[[6-[(2-methylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269551
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-[2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 3640298
2-[[6-[(4-ethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46269509
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
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenoxyacetamide
CID 1303679
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-(4-acetylphenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 5302036
N-[2-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]propanamide
CID 1018290
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide (CID 46264207) is N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide is Cc1cc(C)cc(NC(=O)CSc2nc3ccc(NC(=O)CSc4ccccc4)cc3s2)c1.
What is the InChIKey of N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
The InChIKey is UYKLIWMXSIZUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S3/c1-16-10-17(2)12-19(11-16)27-24(30)15-32-25-28-21-9-8-18(13-22(21)33-25)26-23(29)14-31-20-6-4-3-5-7-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide?
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide has a molecular weight of 493.68 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 46264207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).