ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C21H23N3O7S2 — CID 43983560

IUPACethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N3O7S2/c1-4-31-19(25)7-8-24-17-6-5-16(33(22,27)28)12-18(17)32-21(24)23-20(26)13-9-14(29-2)11-15(10-13)30-3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,27,28)/b23-21-
InChIKeyZFONAXYJFDZZIY-LNVKXUELSA-N
MW493.56 g/mol
LogP2.06
Rot. Bonds8

About ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983560) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
PubChem CID43983560
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC Nameethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H23N3O7S2/c1-4-31-19(25)7-8-24-17-6-5-16(33(22,27)28)12-18(17)32-21(24)23-20(26)13-9-14(29-2)11-15(10-13)30-3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,27,28)/b23-21-
InChIKeyZFONAXYJFDZZIY-LNVKXUELSA-N
XLogP2.06
TPSA139.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-dimethoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983558
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
ethyl 2-[2-(3-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4671221
4-methoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540820
ethyl 3-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983801
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
ethyl 3-[2-(cyclohexanecarbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983634
ethyl 3-[2-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983739
ethyl 3-[2-(2-phenylsulfanylacetyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983868
methyl 2-[2-(4-methoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3684162
ethyl 2-[2-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 121045433
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983560) is ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is ZFONAXYJFDZZIY-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-4-31-19(25)7-8-24-17-6-5-16(33(22,27)28)12-18(17)32-21(24)23-20(26)13-9-14(29-2)11-15(10-13)30-3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,22,27,28)/b23-21-.
What are the key properties of ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 493.56 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,5-dimethoxybenzoyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).