N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide

C21H24N2O4S2 — CID 41087239

IUPACN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H24N2O4S2/c1-16-9-11-17(12-10-16)29(25,26)15-5-8-20(24)22-21-23(13-14-27-2)18-6-3-4-7-19(18)28-21/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-
InChIKeyQXJZVNPOWGIPDR-DQRAZIAOSA-N
MW432.57 g/mol
LogP3.34
Rot. Bonds8

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

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 41087239) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID41087239
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H24N2O4S2/c1-16-9-11-17(12-10-16)29(25,26)15-5-8-20(24)22-21-23(13-14-27-2)18-6-3-4-7-19(18)28-21/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-
InChIKeyQXJZVNPOWGIPDR-DQRAZIAOSA-N
XLogP3.34
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 16851140
4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40699842
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pentanamide
CID 3606864
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704
methyl 2-[6-ethyl-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087295
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
4-(benzenesulfonyl)-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25406860
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (CID 41087239) is N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is COCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is QXJZVNPOWGIPDR-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-16-9-11-17(12-10-16)29(25,26)15-5-8-20(24)22-21-23(13-14-27-2)18-6-3-4-7-19(18)28-21/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3/b22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 432.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 41087239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).