2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H19N3O5S2 — CID 43943389

IUPAC2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H19N3O5S2/c1-3-10-23-14-9-8-13(30(21,25)26)11-17(14)29-20(23)22-19(24)18-12(2)27-15-6-4-5-7-16(15)28-18/h3-9,11-12,18H,1,10H2,2H3,(H2,21,25,26)/b22-20-
InChIKeyFJABYDWQIURMMX-XDOYNYLZSA-N
MW445.52 g/mol
LogP2.19
Rot. Bonds4

About 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 43943389) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID43943389
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H19N3O5S2/c1-3-10-23-14-9-8-13(30(21,25)26)11-17(14)29-20(23)22-19(24)18-12(2)27-15-6-4-5-7-16(15)28-18/h3-9,11-12,18H,1,10H2,2H3,(H2,21,25,26)/b22-20-
InChIKeyFJABYDWQIURMMX-XDOYNYLZSA-N
XLogP2.19
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51517951
N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943200
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605563
ethyl 2-[6-chloro-2-(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941150
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43945785
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43938540

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 43943389) is 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C=CCn1/c(=N/C(=O)C2Oc3ccccc3OC2C)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FJABYDWQIURMMX-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-10-23-14-9-8-13(30(21,25)26)11-17(14)29-20(23)22-19(24)18-12(2)27-15-6-4-5-7-16(15)28-18/h3-9,11-12,18H,1,10H2,2H3,(H2,21,25,26)/b22-20-.
What are the key properties of 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 43943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).