methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C18H14N4O5S3 — CID 3686297

IUPACmethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O5S3/c1-27-15(23)9-22-12-7-6-10(30(19,25)26)8-14(12)29-18(22)21-16(24)17-20-11-4-2-3-5-13(11)28-17/h2-8H,9H2,1H3,(H2,19,25,26)/b21-18-
InChIKeyHTFUALRVBWXBOM-UZYVYHOESA-N
MW462.53 g/mol
LogP1.87
Rot. Bonds4

About methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 3686297) has the molecular formula C18H14N4O5S3 and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID3686297
Molecular FormulaC18H14N4O5S3
Molecular Weight462.53 g/mol
Exact Mass462.01
IUPAC Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H14N4O5S3/c1-27-15(23)9-22-12-7-6-10(30(19,25)26)8-14(12)29-18(22)21-16(24)17-20-11-4-2-3-5-13(11)28-17/h2-8H,9H2,1H3,(H2,19,25,26)/b21-18-
InChIKeyHTFUALRVBWXBOM-UZYVYHOESA-N
XLogP1.87
TPSA133.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 3686297) is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is HTFUALRVBWXBOM-UZYVYHOESA-N. The full InChI is InChI=1S/C18H14N4O5S3/c1-27-15(23)9-22-12-7-6-10(30(19,25)26)8-14(12)29-18(22)21-16(24)17-20-11-4-2-3-5-13(11)28-17/h2-8H,9H2,1H3,(H2,19,25,26)/b21-18-.
What are the key properties of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 462.53 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3686297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).