acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide

C19H22N6O4S — CID 155940656

IUPACacetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(=O)O.Cc1ccc2nc(N3CC(C(=O)NCCn4cncn4)CC3=O)sc2c1
InChIInChI=1S/C17H18N6O2S.C2H4O2/c1-11-2-3-13-14(6-11)26-17(21-13)23-8-12(7-15(23)24)16(25)19-4-5-22-10-18-9-20-22;1-2(3)4/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,25);1H3,(H,3,4)
InChIKeyYDCJNCQOEVUJFZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.46
Rot. Bonds5

About acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide

acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 155940656) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide
PubChem CID155940656
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Nameacetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide
SMILESCC(=O)O.Cc1ccc2nc(N3CC(C(=O)NCCn4cncn4)CC3=O)sc2c1
InChIInChI=1S/C17H18N6O2S.C2H4O2/c1-11-2-3-13-14(6-11)26-17(21-13)23-8-12(7-15(23)24)16(25)19-4-5-22-10-18-9-20-22;1-2(3)4/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,25);1H3,(H,3,4)
InChIKeyYDCJNCQOEVUJFZ-UHFFFAOYSA-N
XLogP1.46
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide (CID 155940656) is acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide is CC(=O)O.Cc1ccc2nc(N3CC(C(=O)NCCn4cncn4)CC3=O)sc2c1.
What is the InChIKey of acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is YDCJNCQOEVUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S.C2H4O2/c1-11-2-3-13-14(6-11)26-17(21-13)23-8-12(7-15(23)24)16(25)19-4-5-22-10-18-9-20-22;1-2(3)4/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,19,25);1H3,(H,3,4).
What are the key properties of acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide?
acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155940656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).