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

C18H18N2O4S2 — CID 2413900

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H18N2O4S2/c1-23-10-4-9-19-16(21)11-24-18(22)15-8-7-14(25-15)17-20-12-5-2-3-6-13(12)26-17/h2-3,5-8H,4,9-11H2,1H3,(H,19,21)
InChIKeySUTCTFKJDASADL-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.33
Rot. Bonds8

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

[2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 2413900) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID2413900
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C18H18N2O4S2/c1-23-10-4-9-19-16(21)11-24-18(22)15-8-7-14(25-15)17-20-12-5-2-3-6-13(12)26-17/h2-3,5-8H,4,9-11H2,1H3,(H,19,21)
InChIKeySUTCTFKJDASADL-UHFFFAOYSA-N
XLogP3.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2107154
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2112396
[2-(Ethylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435855
[2-(Methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
(2-Oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2997660
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 3959653
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 2360405
1,3-Benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
Ethyl 2-(2-(benzo[d]thiazol-2-ylthio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1581961
[2-[4-(diethylamino)anilino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2078977
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 3912736
Methyl 3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 49853346

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 2413900) is [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is COCCCNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is SUTCTFKJDASADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-23-10-4-9-19-16(21)11-24-18(22)15-8-7-14(25-15)17-20-12-5-2-3-6-13(12)26-17/h2-3,5-8H,4,9-11H2,1H3,(H,19,21).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
[2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2413900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).