bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate

C18H10N2O4S2 — CID 174377758

IUPACbis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1nc2ccccc2s1)Oc1nc2ccccc2s1
InChIInChI=1S/C18H10N2O4S2/c21-15(23-17-19-11-5-1-3-7-13(11)25-17)9-10-16(22)24-18-20-12-6-2-4-8-14(12)26-18/h1-10H/b10-9+
InChIKeyIZUOKKMEXIZVIW-MDZDMXLPSA-N
MW382.42 g/mol
LogP3.97
Rot. Bonds4

About bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate (PubChem CID 174377758) has the molecular formula C18H10N2O4S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
PubChem CID174377758
Molecular FormulaC18H10N2O4S2
Molecular Weight382.42 g/mol
Exact Mass382.01
IUPAC Namebis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1nc2ccccc2s1)Oc1nc2ccccc2s1
InChIInChI=1S/C18H10N2O4S2/c21-15(23-17-19-11-5-1-3-7-13(11)25-17)9-10-16(22)24-18-20-12-6-2-4-8-14(12)26-18/h1-10H/b10-9+
InChIKeyIZUOKKMEXIZVIW-MDZDMXLPSA-N
XLogP3.97
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
CID 46906543
1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 55331940
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8898926
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate (CID 174377758) is bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1nc2ccccc2s1)Oc1nc2ccccc2s1.
What is the InChIKey of bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate?
The InChIKey is IZUOKKMEXIZVIW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H10N2O4S2/c21-15(23-17-19-11-5-1-3-7-13(11)25-17)9-10-16(22)24-18-20-12-6-2-4-8-14(12)26-18/h1-10H/b10-9+.
What are the key properties of bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate?
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate has a molecular weight of 382.42 g/mol, XLogP of 3.97, 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) (E)-but-2-enedioate is sourced from PubChem (CID 174377758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).