ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

C17H19N5O3S — CID 43941354

IUPACethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc(CC)ccc21
InChIInChI=1S/C17H19N5O3S/c1-3-12-5-6-13-14(7-12)26-17(22(13)9-16(24)25-4-2)20-15(23)8-21-11-18-10-19-21/h5-7,10-11H,3-4,8-9H2,1-2H3/b20-17-
InChIKeyUWLPQRKDEXZVPB-JZJYNLBNSA-N
MW373.44 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941354) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941354
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Nameethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc(CC)ccc21
InChIInChI=1S/C17H19N5O3S/c1-3-12-5-6-13-14(7-12)26-17(22(13)9-16(24)25-4-2)20-15(23)8-21-11-18-10-19-21/h5-7,10-11H,3-4,8-9H2,1-2H3/b20-17-
InChIKeyUWLPQRKDEXZVPB-JZJYNLBNSA-N
XLogP1.55
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941354) is ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)Cn2cncn2)sc2cc(CC)ccc21.
What is the InChIKey of ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UWLPQRKDEXZVPB-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-3-12-5-6-13-14(7-12)26-17(22(13)9-16(24)25-4-2)20-15(23)8-21-11-18-10-19-21/h5-7,10-11H,3-4,8-9H2,1-2H3/b20-17-.
What are the key properties of ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 373.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-ethyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).