ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate

C20H17N3O7S2 — CID 4157375

IUPACethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccc([N+](=O)[O-])s1)n2CC(=O)OC
InChIInChI=1S/C20H17N3O7S2/c1-3-30-19(26)12-4-7-14-15(10-12)32-20(22(14)11-18(25)29-2)21-16(24)8-5-13-6-9-17(31-13)23(27)28/h4-10H,3,11H2,1-2H3/b8-5?,21-20-
InChIKeyRZRCEXHFVSWLLG-AMVWOTPDSA-N
MW475.50 g/mol
LogP3.16
Rot. Bonds7

About ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate (PubChem CID 4157375) has the molecular formula C20H17N3O7S2 and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
PubChem CID4157375
Molecular FormulaC20H17N3O7S2
Molecular Weight475.50 g/mol
Exact Mass475.05
IUPAC Nameethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccc([N+](=O)[O-])s1)n2CC(=O)OC
InChIInChI=1S/C20H17N3O7S2/c1-3-30-19(26)12-4-7-14-15(10-12)32-20(22(14)11-18(25)29-2)21-16(24)8-5-13-6-9-17(31-13)23(27)28/h4-10H,3,11H2,1-2H3/b8-5?,21-20-
InChIKeyRZRCEXHFVSWLLG-AMVWOTPDSA-N
XLogP3.16
TPSA130.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939592
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
ethyl 2-[6-ethoxy-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927835
ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939596
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 40927768
ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204474
(Z)-N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 40903143
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4073002
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
ethyl 2-(4-ethylsulfonylbenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 41005253
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate (CID 4157375) is ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)C=Cc1ccc([N+](=O)[O-])s1)n2CC(=O)OC.
What is the InChIKey of ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RZRCEXHFVSWLLG-AMVWOTPDSA-N. The full InChI is InChI=1S/C20H17N3O7S2/c1-3-30-19(26)12-4-7-14-15(10-12)32-20(22(14)11-18(25)29-2)21-16(24)8-5-13-6-9-17(31-13)23(27)28/h4-10H,3,11H2,1-2H3/b8-5?,21-20-.
What are the key properties of ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4157375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).