N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

C20H20N2O4S2 — CID 7523800

IUPACN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C20H20N2O4S2/c1-4-11-22-17-10-9-15(26-5-2)13-18(17)27-20(22)21-19(23)14-7-6-8-16(12-14)28(3,24)25/h4,6-10,12-13H,1,5,11H2,2-3H3/b21-20-
InChIKeySSJWQISHMPFFLG-MRCUWXFGSA-N
MW416.52 g/mol
LogP3.43
Rot. Bonds6

About N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (PubChem CID 7523800) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
PubChem CID7523800
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C20H20N2O4S2/c1-4-11-22-17-10-9-15(26-5-2)13-18(17)27-20(22)21-19(23)14-7-6-8-16(12-14)28(3,24)25/h4,6-10,12-13H,1,5,11H2,2-3H3/b21-20-
InChIKeySSJWQISHMPFFLG-MRCUWXFGSA-N
XLogP3.43
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
4-butoxy-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3645274
methyl 2-(3-ethylsulfonylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 41005097
4-benzyl-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5091418
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4592155
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 5049714
4-ethoxy-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4123905
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The IUPAC name of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide (CID 7523800) is N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(OCC)ccc21.
What is the InChIKey of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
The InChIKey is SSJWQISHMPFFLG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-4-11-22-17-10-9-15(26-5-2)13-18(17)27-20(22)21-19(23)14-7-6-8-16(12-14)28(3,24)25/h4,6-10,12-13H,1,5,11H2,2-3H3/b21-20-.
What are the key properties of N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide?
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide has a molecular weight of 416.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 7523800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).