4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

C21H23FN2OS3 — CID 41124867

IUPAC4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H23FN2OS3/c1-15-5-10-18-19(14-15)28-21(24(18)11-13-26-2)23-20(25)4-3-12-27-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyDKZWSWMBYFXGIB-LNVKXUELSA-N
MW434.63 g/mol
LogP5.51
Rot. Bonds8

About 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 41124867) has the molecular formula C21H23FN2OS3 and a molecular weight of 434.63 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID41124867
Molecular FormulaC21H23FN2OS3
Molecular Weight434.63 g/mol
Exact Mass434.10
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(C)ccc21
InChIInChI=1S/C21H23FN2OS3/c1-15-5-10-18-19(14-15)28-21(24(18)11-13-26-2)23-20(25)4-3-12-27-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-
InChIKeyDKZWSWMBYFXGIB-LNVKXUELSA-N
XLogP5.51
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylacetamide
CID 41124834
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
3-(4-methylphenyl)sulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]propanamide
CID 41126231
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 41124867) is 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is CSCCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(C)ccc21.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is DKZWSWMBYFXGIB-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23FN2OS3/c1-15-5-10-18-19(14-15)28-21(24(18)11-13-26-2)23-20(25)4-3-12-27-17-8-6-16(22)7-9-17/h5-10,14H,3-4,11-13H2,1-2H3/b23-21-.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 434.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 41124867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).