(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

C21H16N2O3S — CID 43944930

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(C)ccc21
InChIInChI=1S/C21H16N2O3S/c1-3-10-23-16-7-4-14(2)11-19(16)27-21(23)22-20(24)9-6-15-5-8-17-18(12-15)26-13-25-17/h1,4-9,11-12H,10,13H2,2H3/b9-6-,22-21-
InChIKeyYHUJBKIEFQJIIZ-WNNBTJOOSA-N
MW376.44 g/mol
LogP3.51
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (PubChem CID 43944930) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
PubChem CID43944930
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(C)ccc21
InChIInChI=1S/C21H16N2O3S/c1-3-10-23-16-7-4-14(2)11-19(16)27-21(23)22-20(24)9-6-15-5-8-17-18(12-15)26-13-25-17/h1,4-9,11-12H,10,13H2,2H3/b9-6-,22-21-
InChIKeyYHUJBKIEFQJIIZ-WNNBTJOOSA-N
XLogP3.51
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43945602
(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
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521
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-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]prop-2-enamide
CID 43938060
ethyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43940607
(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
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3458900
2-(1,3-benzodioxol-5-yl)-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108111
(Z)-3-(3,4-dimethoxyphenyl)-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 43945249

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide (CID 43944930) is (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(C)ccc21.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
The InChIKey is YHUJBKIEFQJIIZ-WNNBTJOOSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-3-10-23-16-7-4-14(2)11-19(16)27-21(23)22-20(24)9-6-15-5-8-17-18(12-15)26-13-25-17/h1,4-9,11-12H,10,13H2,2H3/b9-6-,22-21-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)prop-2-enamide is sourced from PubChem (CID 43944930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).