N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide

C21H23N3O6S2 — CID 16851140

IUPACN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O6S2/c1-15-5-8-17(9-6-15)32(28,29)13-3-4-20(25)22-21-23(11-12-30-2)18-14-16(24(26)27)7-10-19(18)31-21/h5-10,14H,3-4,11-13H2,1-2H3/b22-21-
InChIKeyWWGGAWPORDKZEO-DQRAZIAOSA-N
MW477.56 g/mol
LogP3.25
Rot. Bonds9

About N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide

N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 16851140) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID16851140
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC NameN-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N3O6S2/c1-15-5-8-17(9-6-15)32(28,29)13-3-4-20(25)22-21-23(11-12-30-2)18-14-16(24(26)27)7-10-19(18)31-21/h5-10,14H,3-4,11-13H2,1-2H3/b22-21-
InChIKeyWWGGAWPORDKZEO-DQRAZIAOSA-N
XLogP3.25
TPSA120.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 16851172
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16851162
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
methyl 2-[2-[3-(4-fluorophenyl)sulfonylpropanoylimino]-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851473
2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
4-fluoro-N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851012
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41087581

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide (CID 16851140) is N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is COCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is WWGGAWPORDKZEO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-15-5-8-17(9-6-15)32(28,29)13-3-4-20(25)22-21-23(11-12-30-2)18-14-16(24(26)27)7-10-19(18)31-21/h5-10,14H,3-4,11-13H2,1-2H3/b22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide?
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 477.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 16851140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).