methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

C20H17N3O6S — CID 3450485

IUPACmethyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H17N3O6S/c1-28-15-7-8-16-17(11-15)30-20(22(16)12-19(25)29-2)21-18(24)9-6-13-4-3-5-14(10-13)23(26)27/h3-11H,12H2,1-2H3/b9-6?,21-20-
InChIKeySINVKAPTPBOIBM-HTTZBMKFSA-N
MW427.44 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 3450485) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID3450485
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Namemethyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21
InChIInChI=1S/C20H17N3O6S/c1-28-15-7-8-16-17(11-15)30-20(22(16)12-19(25)29-2)21-18(24)9-6-13-4-3-5-14(10-13)23(26)27/h3-11H,12H2,1-2H3/b9-6?,21-20-
InChIKeySINVKAPTPBOIBM-HTTZBMKFSA-N
XLogP2.93
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3411293
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 74748181
(E)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 40903133
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022
ethyl 2-[6-fluoro-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927804
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3349289
(E)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 40694734
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
methyl 2-[2-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43939984
methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40999177

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (CID 3450485) is methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(OC)ccc21.
What is the InChIKey of methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is SINVKAPTPBOIBM-HTTZBMKFSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-28-15-7-8-16-17(11-15)30-20(22(16)12-19(25)29-2)21-18(24)9-6-13-4-3-5-14(10-13)23(26)27/h3-11H,12H2,1-2H3/b9-6?,21-20-.
What are the key properties of methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 427.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3450485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).