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

C18H12N2O2S2 — CID 46558804

IUPACpyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCc1ccccn1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H12N2O2S2/c21-18(22-11-12-5-3-4-10-19-12)16-9-8-15(23-16)17-20-13-6-1-2-7-14(13)24-17/h1-10H,11H2
InChIKeyRCWNSTHOZWQJOJ-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.78
Rot. Bonds4

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

pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 46558804) has the molecular formula C18H12N2O2S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID46558804
Molecular FormulaC18H12N2O2S2
Molecular Weight352.44 g/mol
Exact Mass352.03
IUPAC Namepyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCc1ccccn1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H12N2O2S2/c21-18(22-11-12-5-3-4-10-19-12)16-9-8-15(23-16)17-20-13-6-1-2-7-14(13)24-17/h1-10H,11H2
InChIKeyRCWNSTHOZWQJOJ-UHFFFAOYSA-N
XLogP4.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 42896613
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2397736
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 4731585
1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
CID 2775468
pyridin-2-ylmethyl 2-propyl-1,3-thiazole-5-carboxylate
CID 21415069

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 46558804) is pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(OCc1ccccn1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is RCWNSTHOZWQJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2S2/c21-18(22-11-12-5-3-4-10-19-12)16-9-8-15(23-16)17-20-13-6-1-2-7-14(13)24-17/h1-10H,11H2.
What are the key properties of pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 352.44 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46558804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).