(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide

C18H16N2O3S2 — CID 40697371

IUPAC(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H16N2O3S2/c1-2-7-20-13-9-14-15(23-11-22-14)10-16(13)25-18(20)19-17(21)6-5-12-4-3-8-24-12/h3-6,8-10H,2,7,11H2,1H3/b6-5+,19-18-
InChIKeyDJUWGSGOWFZJJY-TYDAEBKASA-N
MW372.47 g/mol
LogP4.04
Rot. Bonds4

About (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide

(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 40697371) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID40697371
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H16N2O3S2/c1-2-7-20-13-9-14-15(23-11-22-14)10-16(13)25-18(20)19-17(21)6-5-12-4-3-8-24-12/h3-6,8-10H,2,7,11H2,1H3/b6-5+,19-18-
InChIKeyDJUWGSGOWFZJJY-TYDAEBKASA-N
XLogP4.04
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[6-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 41135213
(E)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41126176
methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006596
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
N-(4-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962566
(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
(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
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770
2-methoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697376
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 40697371) is (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide is CCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc3c(cc21)OCO3.
What is the InChIKey of (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is DJUWGSGOWFZJJY-TYDAEBKASA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-2-7-20-13-9-14-15(23-11-22-14)10-16(13)25-18(20)19-17(21)6-5-12-4-3-8-24-12/h3-6,8-10H,2,7,11H2,1H3/b6-5+,19-18-.
What are the key properties of (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 372.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 40697371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).