ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C20H18N4O7S2 — CID 4130687

IUPACethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H18N4O7S2/c1-2-31-19(26)12-23-16-9-8-15(33(21,29)30)11-17(16)32-20(23)22-18(25)10-5-13-3-6-14(7-4-13)24(27)28/h3-11H,2,12H2,1H3,(H2,21,29,30)/b10-5?,22-20-
InChIKeyAWXLOVALRCOOIA-SSSHQWAASA-N
MW490.52 g/mol
LogP1.96
Rot. Bonds7

About ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4130687) has the molecular formula C20H18N4O7S2 and a molecular weight of 490.52 g/mol. Its IUPAC name is ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID4130687
Molecular FormulaC20H18N4O7S2
Molecular Weight490.52 g/mol
Exact Mass490.06
IUPAC Nameethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H18N4O7S2/c1-2-31-19(26)12-23-16-9-8-15(33(21,29)30)11-17(16)32-20(23)22-18(25)10-5-13-3-6-14(7-4-13)24(27)28/h3-11H,2,12H2,1H3,(H2,21,29,30)/b10-5?,22-20-
InChIKeyAWXLOVALRCOOIA-SSSHQWAASA-N
XLogP1.96
TPSA163.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
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
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-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983606
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
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068
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-[4,6-dichloro-2-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204147
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
ethyl 2-[6-chloro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3351022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 4130687) is ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is AWXLOVALRCOOIA-SSSHQWAASA-N. The full InChI is InChI=1S/C20H18N4O7S2/c1-2-31-19(26)12-23-16-9-8-15(33(21,29)30)11-17(16)32-20(23)22-18(25)10-5-13-3-6-14(7-4-13)24(27)28/h3-11H,2,12H2,1H3,(H2,21,29,30)/b10-5?,22-20-.
What are the key properties of ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 490.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4130687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).