N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide

C22H26N2O3S2 — CID 25406356

IUPACN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C22H26N2O3S2/c1-3-27-15-14-24-19-7-4-5-8-20(19)29-22(24)23-21(25)9-6-16-28-18-12-10-17(26-2)11-13-18/h4-5,7-8,10-13H,3,6,9,14-16H2,1-2H3/b23-22-
InChIKeyOEOUCKCGQVQAHZ-FCQUAONHSA-N
MW430.60 g/mol
LogP4.75
Rot. Bonds10

About N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide

N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide (PubChem CID 25406356) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide
PubChem CID25406356
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC NameN-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide
SMILESCCOCCn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C22H26N2O3S2/c1-3-27-15-14-24-19-7-4-5-8-20(19)29-22(24)23-21(25)9-6-16-28-18-12-10-17(26-2)11-13-18/h4-5,7-8,10-13H,3,6,9,14-16H2,1-2H3/b23-22-
InChIKeyOEOUCKCGQVQAHZ-FCQUAONHSA-N
XLogP4.75
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 3511357
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408250
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 5100755
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide (CID 25406356) is N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide is CCOCCn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2ccccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide?
The InChIKey is OEOUCKCGQVQAHZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-3-27-15-14-24-19-7-4-5-8-20(19)29-22(24)23-21(25)9-6-16-28-18-12-10-17(26-2)11-13-18/h4-5,7-8,10-13H,3,6,9,14-16H2,1-2H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide?
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide has a molecular weight of 430.60 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide is sourced from PubChem (CID 25406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).