ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C21H17N3O7S — CID 41007084

IUPACethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H17N3O7S/c1-2-29-20(26)11-23-15-9-16-17(31-12-30-16)10-18(15)32-21(23)22-19(25)8-5-13-3-6-14(7-4-13)24(27)28/h3-10H,2,11-12H2,1H3/b8-5-,22-21-
InChIKeyMOTNHYOUWIFDKU-QHNXCTGSSA-N
MW455.45 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 41007084) has the molecular formula C21H17N3O7S and a molecular weight of 455.45 g/mol. Its IUPAC name is ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
PubChem CID41007084
Molecular FormulaC21H17N3O7S
Molecular Weight455.45 g/mol
Exact Mass455.08
IUPAC Nameethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H17N3O7S/c1-2-29-20(26)11-23-15-9-16-17(31-12-30-16)10-18(15)32-21(23)22-19(25)8-5-13-3-6-14(7-4-13)24(27)28/h3-10H,2,11-12H2,1H3/b8-5-,22-21-
InChIKeyMOTNHYOUWIFDKU-QHNXCTGSSA-N
XLogP3.04
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
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
(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
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687
ethyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 43940607
ethyl 2-[4,6-dichloro-2-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204147
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
ethyl 2-[4,6-difluoro-2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927875
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
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
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
3-(3-nitrophenyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)prop-2-enamide
CID 74711521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The IUPAC name of ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 41007084) is ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
The InChIKey is MOTNHYOUWIFDKU-QHNXCTGSSA-N. The full InChI is InChI=1S/C21H17N3O7S/c1-2-29-20(26)11-23-15-9-16-17(31-12-30-16)10-18(15)32-21(23)22-19(25)8-5-13-3-6-14(7-4-13)24(27)28/h3-10H,2,11-12H2,1H3/b8-5-,22-21-.
What are the key properties of ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?
ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 455.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 41007084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).