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

C21H22N2O5S2 — CID 41005068

IUPACN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H22N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h5,7-11,13H,1,6,12H2,2-4H3/b22-21-
InChIKeyASMVGVBGLSWWBB-DQRAZIAOSA-N
MW446.55 g/mol
LogP3.44
Rot. Bonds7

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

N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide (PubChem CID 41005068) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
PubChem CID41005068
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H22N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h5,7-11,13H,1,6,12H2,2-4H3/b22-21-
InChIKeyASMVGVBGLSWWBB-DQRAZIAOSA-N
XLogP3.44
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 ≤ 53.44
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

N-[3-(2-ethoxyethyl)-4,7-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfonylbenzamide
CID 42524492
N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41005071
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethylsulfonylphenyl)acetamide
CID 41126906
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 41018310
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
2-(3,4-dimethoxyphenyl)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912797
methyl 2-[2-(3-ethylsulfonylbenzoyl)imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005130
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937209
3-ethylsulfonyl-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41005082
(2R)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41019526

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The IUPAC name of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide (CID 41005068) is N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)CC)c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
The InChIKey is ASMVGVBGLSWWBB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-5-12-23-18-16(27-3)10-11-17(28-4)19(18)29-21(23)22-20(24)14-8-7-9-15(13-14)30(25,26)6-2/h5,7-11,13H,1,6,12H2,2-4H3/b22-21-.
What are the key properties of N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide?
N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 3.44, 7 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)-3-ethylsulfonylbenzamide is sourced from PubChem (CID 41005068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).