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

C19H17N3O5S2 — CID 51517951

IUPAC(3S)-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)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S2/c1-2-9-22-13-8-7-12(29(20,24)25)10-17(13)28-19(22)21-18(23)16-11-26-14-5-3-4-6-15(14)27-16/h2-8,10,16H,1,9,11H2,(H2,20,24,25)/b21-19-/t16-/m0/s1
InChIKeyZYMPLSXHCNIOIX-XOMICKMZSA-N
MW431.50 g/mol
LogP1.80
Rot. Bonds4

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

(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51517951) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51517951
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Name(3S)-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)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S2/c1-2-9-22-13-8-7-12(29(20,24)25)10-17(13)28-19(22)21-18(23)16-11-26-14-5-3-4-6-15(14)27-16/h2-8,10,16H,1,9,11H2,(H2,20,24,25)/b21-19-/t16-/m0/s1
InChIKeyZYMPLSXHCNIOIX-XOMICKMZSA-N
XLogP1.80
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.80
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

(3R)-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7935153
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943389
methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 7141470
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944504
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4174021
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
(3R)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7152787
N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944505
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43984671
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51517951) is (3S)-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 (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-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)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZYMPLSXHCNIOIX-XOMICKMZSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-2-9-22-13-8-7-12(29(20,24)25)10-17(13)28-19(22)21-18(23)16-11-26-14-5-3-4-6-15(14)27-16/h2-8,10,16H,1,9,11H2,(H2,20,24,25)/b21-19-/t16-/m0/s1.
What are the key properties of (3S)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-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 431.50 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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 51517951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).