1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

C20H12N4O2S2 — CID 8632648

IUPAC1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N4O2S2/c25-20(26-11-16-23-12-5-1-3-7-14(12)27-16)18-17(21-9-10-22-18)19-24-13-6-2-4-8-15(13)28-19/h1-10H,11H2
InChIKeyNFVHXULYEXOECY-UHFFFAOYSA-N
MW404.48 g/mol
LogP4.72
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate

1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (PubChem CID 8632648) has the molecular formula C20H12N4O2S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
PubChem CID8632648
Molecular FormulaC20H12N4O2S2
Molecular Weight404.48 g/mol
Exact Mass404.04
IUPAC Name1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1nccnc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12N4O2S2/c25-20(26-11-16-23-12-5-1-3-7-14(12)27-16)18-17(21-9-10-22-18)19-24-13-6-2-4-8-15(13)28-19/h1-10H,11H2
InChIKeyNFVHXULYEXOECY-UHFFFAOYSA-N
XLogP4.72
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate (CID 8632648) is 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1nccnc1-c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
The InChIKey is NFVHXULYEXOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2S2/c25-20(26-11-16-23-12-5-1-3-7-14(12)27-16)18-17(21-9-10-22-18)19-24-13-6-2-4-8-15(13)28-19/h1-10H,11H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 3-(1,3-benzothiazol-2-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 8632648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).