bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate

C22H12N2O4S2 — CID 66591523

IUPACbis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
SMILESO=C(Oc1nc2ccccc2s1)c1cccc(C(=O)Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H12N2O4S2/c25-19(27-21-23-15-8-1-3-10-17(15)29-21)13-6-5-7-14(12-13)20(26)28-22-24-16-9-2-4-11-18(16)30-22/h1-12H
InChIKeyKHXXVLXPONONRC-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.34
Rot. Bonds4

About bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate

bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate (PubChem CID 66591523) has the molecular formula C22H12N2O4S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
PubChem CID66591523
Molecular FormulaC22H12N2O4S2
Molecular Weight432.48 g/mol
Exact Mass432.02
IUPAC Namebis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
SMILESO=C(Oc1nc2ccccc2s1)c1cccc(C(=O)Oc2nc3ccccc3s2)c1
InChIInChI=1S/C22H12N2O4S2/c25-19(27-21-23-15-8-1-3-10-17(15)29-21)13-6-5-7-14(12-13)20(26)28-22-24-16-9-2-4-11-18(16)30-22/h1-12H
InChIKeyKHXXVLXPONONRC-UHFFFAOYSA-N
XLogP5.34
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl] benzoate
CID 57027275
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
1,3-benzothiazol-2-ylmethyl 3-phenoxybenzoate
CID 7700463
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate
CID 169290014

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate (CID 66591523) is bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate is O=C(Oc1nc2ccccc2s1)c1cccc(C(=O)Oc2nc3ccccc3s2)c1.
What is the InChIKey of bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate?
The InChIKey is KHXXVLXPONONRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4S2/c25-19(27-21-23-15-8-1-3-10-17(15)29-21)13-6-5-7-14(12-13)20(26)28-22-24-16-9-2-4-11-18(16)30-22/h1-12H.
What are the key properties of bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate?
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate has a molecular weight of 432.48 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 66591523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).