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

C17H16N2O3S2 — CID 2435002

IUPAC[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H16N2O3S2/c1-2-9-18-15(20)10-22-17(21)14-8-7-13(23-14)16-19-11-5-3-4-6-12(11)24-16/h3-8H,2,9-10H2,1H3,(H,18,20)
InChIKeyAOUKMFHUAALUPG-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.71
Rot. Bonds6

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

[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2435002) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2435002
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C17H16N2O3S2/c1-2-9-18-15(20)10-22-17(21)14-8-7-13(23-14)16-19-11-5-3-4-6-12(11)24-16/h3-8H,2,9-10H2,1H3,(H,18,20)
InChIKeyAOUKMFHUAALUPG-UHFFFAOYSA-N
XLogP3.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2397736
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 4731585
[2-oxo-2-(propylamino)ethyl] 2-(1,3-benzothiazol-2-ylmethoxy)acetate
CID 8519188
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2435002) is [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is CCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is AOUKMFHUAALUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-2-9-18-15(20)10-22-17(21)14-8-7-13(23-14)16-19-11-5-3-4-6-12(11)24-16/h3-8H,2,9-10H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2435002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).