[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C19H18N2O4S2 — CID 3959653

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1
InChIInChI=1S/C19H18N2O4S2/c22-17(20-10-12-4-3-9-24-12)11-25-19(23)16-8-7-15(26-16)18-21-13-5-1-2-6-14(13)27-18/h1-2,5-8,12H,3-4,9-11H2,(H,20,22)
InChIKeyXAOMHSIGNVUHCT-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.48
Rot. Bonds6

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 3959653) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID3959653
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1
InChIInChI=1S/C19H18N2O4S2/c22-17(20-10-12-4-3-9-24-12)11-25-19(23)16-8-7-15(26-16)18-21-13-5-1-2-6-14(13)27-18/h1-2,5-8,12H,3-4,9-11H2,(H,20,22)
InChIKeyXAOMHSIGNVUHCT-UHFFFAOYSA-N
XLogP3.48
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 3959653) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is XAOMHSIGNVUHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c22-17(20-10-12-4-3-9-24-12)11-25-19(23)16-8-7-15(26-16)18-21-13-5-1-2-6-14(13)27-18/h1-2,5-8,12H,3-4,9-11H2,(H,20,22).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 3959653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).