N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide

C21H22N2O5S2 — CID 41126847

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O5S2/c1-5-10-23-16-12-17(27-2)18(28-3)13-19(16)29-21(23)22-20(24)11-14-6-8-15(9-7-14)30(4,25)26/h5-9,12-13H,1,10-11H2,2-4H3/b22-21-
InChIKeyAQIKFGHVDRPFBJ-DQRAZIAOSA-N
MW446.55 g/mol
LogP2.98
Rot. Bonds7

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 41126847) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
PubChem CID41126847
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H22N2O5S2/c1-5-10-23-16-12-17(27-2)18(28-3)13-19(16)29-21(23)22-20(24)11-14-6-8-15(9-7-14)30(4,25)26/h5-9,12-13H,1,10-11H2,2-4H3/b22-21-
InChIKeyAQIKFGHVDRPFBJ-DQRAZIAOSA-N
XLogP2.98
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.98
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-ethylphenyl)-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944885
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-propan-2-ylphenyl)acetamide
CID 43944910
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
methyl 2-[2-[2-(4-ethylsulfonylphenyl)acetyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41126978
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937547
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4592155
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937745
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43979566

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide (CID 41126847) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide is C=CCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is AQIKFGHVDRPFBJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-5-10-23-16-12-17(27-2)18(28-3)13-19(16)29-21(23)22-20(24)11-14-6-8-15(9-7-14)30(4,25)26/h5-9,12-13H,1,10-11H2,2-4H3/b22-21-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 41126847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).