[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C16H14N2O3S2 — CID 2435855

IUPAC[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C16H14N2O3S2/c1-2-17-14(19)9-21-16(20)13-8-7-12(22-13)15-18-10-5-3-4-6-11(10)23-15/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyAPMCAQLPSJAQQC-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.32
Rot. Bonds5

About [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2435855) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2435855
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Name[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C16H14N2O3S2/c1-2-17-14(19)9-21-16(20)13-8-7-12(22-13)15-18-10-5-3-4-6-11(10)23-15/h3-8H,2,9H2,1H3,(H,17,19)
InChIKeyAPMCAQLPSJAQQC-UHFFFAOYSA-N
XLogP3.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2435855) is [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is CCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is APMCAQLPSJAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-17-14(19)9-21-16(20)13-8-7-12(22-13)15-18-10-5-3-4-6-11(10)23-15/h3-8H,2,9H2,1H3,(H,17,19).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2435855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).