4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide

C20H21BrN2OS2 — CID 121055331

IUPAC4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2OS2/c1-2-23-17-11-10-16(21)13-18(17)26-20(23)22-19(24)9-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3/b22-20-
InChIKeyTZMMNYDHXMVNMD-XDOYNYLZSA-N
MW449.44 g/mol
LogP5.63
Rot. Bonds7

About 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide

4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 121055331) has the molecular formula C20H21BrN2OS2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID121055331
Molecular FormulaC20H21BrN2OS2
Molecular Weight449.44 g/mol
Exact Mass448.03
IUPAC Name4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2OS2/c1-2-23-17-11-10-16(21)13-18(17)26-20(23)22-19(24)9-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3/b22-20-
InChIKeyTZMMNYDHXMVNMD-XDOYNYLZSA-N
XLogP5.63
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523559
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
CID 121055362
4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 121055381
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 43984804
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
4-benzyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079509
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 2104761
N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
4-benzylsulfanyl-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523567
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4083477

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide (CID 121055331) is 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide is CCn1/c(=N/C(=O)CCCSCc2ccccc2)sc2cc(Br)ccc21.
What is the InChIKey of 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is TZMMNYDHXMVNMD-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21BrN2OS2/c1-2-23-17-11-10-16(21)13-18(17)26-20(23)22-19(24)9-6-12-25-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3/b22-20-.
What are the key properties of 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide?
4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 449.44 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 121055331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).