(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

C22H18N2O5S — CID 43943104

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H18N2O5S/c1-2-7-24-15-11-18-19(27-9-8-26-18)12-20(15)30-22(24)23-21(25)6-4-14-3-5-16-17(10-14)29-13-28-16/h2-6,10-12H,1,7-9,13H2/b6-4-,23-22-
InChIKeyYKCZTMCFYJFDAF-BYNZZJGFSA-N
MW422.46 g/mol
LogP3.53
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 43943104) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
PubChem CID43943104
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
SMILESC=CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C22H18N2O5S/c1-2-7-24-15-11-18-19(27-9-8-26-18)12-20(15)30-22(24)23-21(25)6-4-14-3-5-16-17(10-14)29-13-28-16/h2-6,10-12H,1,7-9,13H2/b6-4-,23-22-
InChIKeyYKCZTMCFYJFDAF-BYNZZJGFSA-N
XLogP3.53
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide with MolForge

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43978904
(Z)-3-(1,3-benzodioxol-5-yl)-N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 43978490
(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43944930
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
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
methyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939984
2,5-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)furan-3-carboxamide
CID 43943550
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 41136267
3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 74748705
2,4-dimethyl-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 40694648
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
2-(2,4-dimethylphenyl)-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 41019366

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide (CID 43943104) is (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is C=CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc3c(cc21)OCCO3.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is YKCZTMCFYJFDAF-BYNZZJGFSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-2-7-24-15-11-18-19(27-9-8-26-18)12-20(15)30-22(24)23-21(25)6-4-14-3-5-16-17(10-14)29-13-28-16/h2-6,10-12H,1,7-9,13H2/b6-4-,23-22-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 422.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 43943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).