N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide

C18H17ClN2OS2 — CID 8700238

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
SMILESCc1cc(Cl)cc2sc(NC(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C18H17ClN2OS2/c1-12-10-13(19)11-15-17(12)21-18(24-15)20-16(22)8-5-9-23-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21,22)
InChIKeyKXWZAXDZZXICNV-UHFFFAOYSA-N
MW376.93 g/mol
LogP5.77
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide (PubChem CID 8700238) has the molecular formula C18H17ClN2OS2 and a molecular weight of 376.93 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
PubChem CID8700238
Molecular FormulaC18H17ClN2OS2
Molecular Weight376.93 g/mol
Exact Mass376.05
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
SMILESCc1cc(Cl)cc2sc(NC(=O)CCCSc3ccccc3)nc12
InChIInChI=1S/C18H17ClN2OS2/c1-12-10-13(19)11-15-17(12)21-18(24-15)20-16(22)8-5-9-23-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21,22)
InChIKeyKXWZAXDZZXICNV-UHFFFAOYSA-N
XLogP5.77
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254759
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3470440
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325125
N-(4,6-dichloro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 8609678
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylsulfanylbutanamide
CID 41085947
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 43989210
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 4281794
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 41272183
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 42387615
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
CID 19218842

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide (CID 8700238) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide is Cc1cc(Cl)cc2sc(NC(=O)CCCSc3ccccc3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide?
The InChIKey is KXWZAXDZZXICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS2/c1-12-10-13(19)11-15-17(12)21-18(24-15)20-16(22)8-5-9-23-14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,20,21,22).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide has a molecular weight of 376.93 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 8700238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).