N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide

C22H24N2O5S2 — CID 41126906

IUPACN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)CC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H24N2O5S2/c1-5-13-24-20-17(28-3)11-12-18(29-4)21(20)30-22(24)23-19(25)14-15-7-9-16(10-8-15)31(26,27)6-2/h5,7-12H,1,6,13-14H2,2-4H3/b23-22-
InChIKeyUCGFRCLXTAUXIF-FCQUAONHSA-N
MW460.58 g/mol
LogP3.37
Rot. Bonds8

About N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide

N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 41126906) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID41126906
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC NameN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)CC)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C22H24N2O5S2/c1-5-13-24-20-17(28-3)11-12-18(29-4)21(20)30-22(24)23-19(25)14-15-7-9-16(10-8-15)31(26,27)6-2/h5,7-12H,1,6,13-14H2,2-4H3/b23-22-
InChIKeyUCGFRCLXTAUXIF-FCQUAONHSA-N
XLogP3.37
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912280
2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005068
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 2151019
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfanylphenyl)acetamide
CID 42525058
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126847
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
CID 41149193
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525066
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848378

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide (CID 41126906) is N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(S(=O)(=O)CC)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is UCGFRCLXTAUXIF-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-5-13-24-20-17(28-3)11-12-18(29-4)21(20)30-22(24)23-19(25)14-15-7-9-16(10-8-15)31(26,27)6-2/h5,7-12H,1,6,13-14H2,2-4H3/b23-22-.
What are the key properties of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide?
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 460.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 41126906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).