N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide

C22H24N2O3S2 — CID 43944910

IUPACN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H24N2O3S2/c1-5-12-24-19-11-10-18(29(4,26)27)14-20(19)28-22(24)23-21(25)13-16-6-8-17(9-7-16)15(2)3/h5-11,14-15H,1,12-13H2,2-4H3/b23-22-
InChIKeyJUDBYWFBYSWKQL-FCQUAONHSA-N
MW428.58 g/mol
LogP4.09
Rot. Bonds6

About N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43944910) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
PubChem CID43944910
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C22H24N2O3S2/c1-5-12-24-19-11-10-18(29(4,26)27)14-20(19)28-22(24)23-21(25)13-16-6-8-17(9-7-16)15(2)3/h5-11,14-15H,1,12-13H2,2-4H3/b23-22-
InChIKeyJUDBYWFBYSWKQL-FCQUAONHSA-N
XLogP4.09
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.09
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

2-(4-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362645
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126847
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
methyl 2-[2-[2-(4-chlorophenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 16912321
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
2,6-difluoro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4127507
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide (CID 43944910) is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(C(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is JUDBYWFBYSWKQL-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-5-12-24-19-11-10-18(29(4,26)27)14-20(19)28-22(24)23-21(25)13-16-6-8-17(9-7-16)15(2)3/h5-11,14-15H,1,12-13H2,2-4H3/b23-22-.
What are the key properties of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide?
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 428.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43944910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).