(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

C21H20N2O6S2 — CID 43938060

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H20N2O6S2/c1-27-10-9-23-16-6-5-15(31(2,25)26)12-19(16)30-21(23)22-20(24)8-4-14-3-7-17-18(11-14)29-13-28-17/h3-8,11-12H,9-10,13H2,1-2H3/b8-4-,22-21-
InChIKeyJSDHZQLGDMULRE-BJMKQINJSA-N
MW460.53 g/mol
LogP2.62
Rot. Bonds6

About (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (PubChem CID 43938060) has the molecular formula C21H20N2O6S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
PubChem CID43938060
Molecular FormulaC21H20N2O6S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C21H20N2O6S2/c1-27-10-9-23-16-6-5-15(31(2,25)26)12-19(16)30-21(23)22-20(24)8-4-14-3-7-17-18(11-14)29-13-28-17/h3-8,11-12H,9-10,13H2,1-2H3/b8-4-,22-21-
InChIKeyJSDHZQLGDMULRE-BJMKQINJSA-N
XLogP2.62
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43940607
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3505818
(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43944930
methyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939984
(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-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 43978904
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362645
(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
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43980346

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide (CID 43938060) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is COCCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
The InChIKey is JSDHZQLGDMULRE-BJMKQINJSA-N. The full InChI is InChI=1S/C21H20N2O6S2/c1-27-10-9-23-16-6-5-15(31(2,25)26)12-19(16)30-21(23)22-20(24)8-4-14-3-7-17-18(11-14)29-13-28-17/h3-8,11-12H,9-10,13H2,1-2H3/b8-4-,22-21-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide is sourced from PubChem (CID 43938060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).