N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide

C22H26N2O2S2 — CID 41086225

IUPACN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C22H26N2O2S2/c1-16-6-9-18(10-7-16)27-14-4-5-21(25)23-22-24(12-13-26-3)19-11-8-17(2)15-20(19)28-22/h6-11,15H,4-5,12-14H2,1-3H3/b23-22-
InChIKeyRSOHHBYXBVWQRX-FCQUAONHSA-N
MW414.60 g/mol
LogP4.97
Rot. Bonds8

About N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (PubChem CID 41086225) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
PubChem CID41086225
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(C)ccc21
InChIInChI=1S/C22H26N2O2S2/c1-16-6-9-18(10-7-16)27-14-4-5-21(25)23-22-24(12-13-26-3)19-11-8-17(2)15-20(19)28-22/h6-11,15H,4-5,12-14H2,1-3H3/b23-22-
InChIKeyRSOHHBYXBVWQRX-FCQUAONHSA-N
XLogP4.97
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.97
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-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
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
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]propanamide
CID 5073898
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-phenylpropanamide
CID 4227838
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide (CID 41086225) is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide is COCCn1/c(=N/C(=O)CCCSc2ccc(C)cc2)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
The InChIKey is RSOHHBYXBVWQRX-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-16-6-9-18(10-7-16)27-14-4-5-21(25)23-22-24(12-13-26-3)19-11-8-17(2)15-20(19)28-22/h6-11,15H,4-5,12-14H2,1-3H3/b23-22-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide?
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide has a molecular weight of 414.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide is sourced from PubChem (CID 41086225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).