1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate

C16H10N2O2S2 — CID 2326179

IUPAC1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N2O2S2/c19-16(15-18-11-6-2-4-8-13(11)22-15)20-9-14-17-10-5-1-3-7-12(10)21-14/h1-8H,9H2
InChIKeyLGEQINADZDDWGS-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.26
Rot. Bonds3

About 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate

1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate (PubChem CID 2326179) has the molecular formula C16H10N2O2S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate
PubChem CID2326179
Molecular FormulaC16H10N2O2S2
Molecular Weight326.40 g/mol
Exact Mass326.02
IUPAC Name1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1nc2ccccc2s1
InChIInChI=1S/C16H10N2O2S2/c19-16(15-18-11-6-2-4-8-13(11)22-15)20-9-14-17-10-5-1-3-7-12(10)21-14/h1-8H,9H2
InChIKeyLGEQINADZDDWGS-UHFFFAOYSA-N
XLogP4.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate (CID 2326179) is 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate is O=C(OCc1nc2ccccc2s1)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate?
The InChIKey is LGEQINADZDDWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S2/c19-16(15-18-11-6-2-4-8-13(11)22-15)20-9-14-17-10-5-1-3-7-12(10)21-14/h1-8H,9H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate?
1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 1,3-benzothiazole-2-carboxylate is sourced from PubChem (CID 2326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).