thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C17H11NO2S3 — CID 2414829

IUPACthiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCc1cccs1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H11NO2S3/c19-17(20-10-11-4-3-9-21-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-9H,10H2
InChIKeyIBUFOXIYNFWCGI-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.44
Rot. Bonds4

About thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2414829) has the molecular formula C17H11NO2S3 and a molecular weight of 357.48 g/mol. Its IUPAC name is thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2414829
Molecular FormulaC17H11NO2S3
Molecular Weight357.48 g/mol
Exact Mass357.00
IUPAC Namethiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCc1cccs1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H11NO2S3/c19-17(20-10-11-4-3-9-21-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-9H,10H2
InChIKeyIBUFOXIYNFWCGI-UHFFFAOYSA-N
XLogP5.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2414829) is thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(OCc1cccs1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is IBUFOXIYNFWCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2S3/c19-17(20-10-11-4-3-9-21-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-9H,10H2.
What are the key properties of thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 357.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2414829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).