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

C17H15NO3S2 — CID 42896613

IUPACoxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H15NO3S2/c19-17(21-10-11-4-3-9-20-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-2,5-8,11H,3-4,9-10H2
InChIKeySMMVUCWGGFWJSW-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.36
Rot. Bonds4

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

oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 42896613) has the molecular formula C17H15NO3S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID42896613
Molecular FormulaC17H15NO3S2
Molecular Weight345.44 g/mol
Exact Mass345.05
IUPAC Nameoxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(OCC1CCCO1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H15NO3S2/c19-17(21-10-11-4-3-9-20-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-2,5-8,11H,3-4,9-10H2
InChIKeySMMVUCWGGFWJSW-UHFFFAOYSA-N
XLogP4.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 46466481
(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
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
N-(2-amino-2-oxoethyl)-5-(1,3-benzothiazol-2-yl)-N-cyclopentylthiophene-2-carboxamide
CID 71888539
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 55316672
[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

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 42896613) is oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(OCC1CCCO1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is SMMVUCWGGFWJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S2/c19-17(21-10-11-4-3-9-20-11)15-8-7-14(22-15)16-18-12-5-1-2-6-13(12)23-16/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 42896613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).