4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

C21H22N2O3S2 — CID 40699842

IUPAC4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S2/c1-3-14-23-18-7-4-5-8-19(18)27-21(23)22-20(24)9-6-15-28(25,26)17-12-10-16(2)11-13-17/h3-5,7-8,10-13H,1,6,9,14-15H2,2H3/b22-21-
InChIKeySKIYQVUEHVOFNG-DQRAZIAOSA-N
MW414.55 g/mol
LogP3.88
Rot. Bonds7

About 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide

4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 40699842) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID40699842
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C21H22N2O3S2/c1-3-14-23-18-7-4-5-8-19(18)27-21(23)22-20(24)9-6-15-28(25,26)17-12-10-16(2)11-13-17/h3-5,7-8,10-13H,1,6,9,14-15H2,2H3/b22-21-
InChIKeySKIYQVUEHVOFNG-DQRAZIAOSA-N
XLogP3.88
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
4-(4-methylphenyl)sulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
CID 41087309
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
4-(benzenesulfonyl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 25407015
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
2-(4-methylphenoxy)-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43942661
4-ethylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553235
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide (CID 40699842) is 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is C=CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is SKIYQVUEHVOFNG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-3-14-23-18-7-4-5-8-19(18)27-21(23)22-20(24)9-6-15-28(25,26)17-12-10-16(2)11-13-17/h3-5,7-8,10-13H,1,6,9,14-15H2,2H3/b22-21-.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 414.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 40699842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).