4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide

C19H20N2OS3 — CID 8700373

IUPAC4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
SMILESCSc1cccc2sc(NC(=O)CCCSc3ccc(C)cc3)nc12
InChIInChI=1S/C19H20N2OS3/c1-13-8-10-14(11-9-13)24-12-4-7-17(22)20-19-21-18-15(23-2)5-3-6-16(18)25-19/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,20,21,22)
InChIKeyYDCXEGLDNSEPOI-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.84
Rot. Bonds7

About 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide

4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 8700373) has the molecular formula C19H20N2OS3 and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID8700373
Molecular FormulaC19H20N2OS3
Molecular Weight388.58 g/mol
Exact Mass388.07
IUPAC Name4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
SMILESCSc1cccc2sc(NC(=O)CCCSc3ccc(C)cc3)nc12
InChIInChI=1S/C19H20N2OS3/c1-13-8-10-14(11-9-13)24-12-4-7-17(22)20-19-21-18-15(23-2)5-3-6-16(18)25-19/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,20,21,22)
InChIKeyYDCXEGLDNSEPOI-UHFFFAOYSA-N
XLogP5.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938521
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546262
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254503
1-(3,5-dimethylphenyl)-3-(4-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081214
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
CID 8700238
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147781

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide (CID 8700373) is 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide is CSc1cccc2sc(NC(=O)CCCSc3ccc(C)cc3)nc12.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is YDCXEGLDNSEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS3/c1-13-8-10-14(11-9-13)24-12-4-7-17(22)20-19-21-18-15(23-2)5-3-6-16(18)25-19/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 388.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 8700373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).