methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

C22H21N3O6S — CID 40999177

IUPACmethyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H21N3O6S/c1-3-31-12-11-24-18-9-8-16(21(27)30-2)14-19(18)32-22(24)23-20(26)10-7-15-5-4-6-17(13-15)25(28)29/h4-10,13-14H,3,11-12H2,1-2H3/b10-7+,23-22-
InChIKeyGARPZLHFSYMZQP-RXABSQTOSA-N
MW455.49 g/mol
LogP3.57
Rot. Bonds8

About methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 40999177) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID40999177
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Namemethyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H21N3O6S/c1-3-31-12-11-24-18-9-8-16(21(27)30-2)14-19(18)32-22(24)23-20(26)10-7-15-5-4-6-17(13-15)25(28)29/h4-10,13-14H,3,11-12H2,1-2H3/b10-7+,23-22-
InChIKeyGARPZLHFSYMZQP-RXABSQTOSA-N
XLogP3.57
TPSA113.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

(E)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 40903133
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
N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 3282469
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 5081585
methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937343
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
(E)-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 41092184
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(3-nitrophenyl)prop-2-enamide
CID 74748181
ethyl 3-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983606
methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3411293
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate (CID 40999177) is methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is GARPZLHFSYMZQP-RXABSQTOSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-3-31-12-11-24-18-9-8-16(21(27)30-2)14-19(18)32-22(24)23-20(26)10-7-15-5-4-6-17(13-15)25(28)29/h4-10,13-14H,3,11-12H2,1-2H3/b10-7+,23-22-.
What are the key properties of methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethoxyethyl)-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40999177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).