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

C16H17N5O3S — CID 43941111

IUPACethyl 2-[6-methyl-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(C)ccc21
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(23)8-21-12-5-4-11(2)6-13(12)25-16(21)19-14(22)7-20-10-17-9-18-20/h4-6,9-10H,3,7-8H2,1-2H3/b19-16-
InChIKeyKJLFNIFGUPIFHT-MNDPQUGUSA-N
MW359.41 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941111) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID43941111
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC Nameethyl 2-[6-methyl-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(C)ccc21
InChIInChI=1S/C16H17N5O3S/c1-3-24-15(23)8-21-12-5-4-11(2)6-13(12)25-16(21)19-14(22)7-20-10-17-9-18-20/h4-6,9-10H,3,7-8H2,1-2H3/b19-16-
InChIKeyKJLFNIFGUPIFHT-MNDPQUGUSA-N
XLogP1.29
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate (CID 43941111) is ethyl 2-[6-methyl-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-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-methyl-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(C)ccc21.
What is the InChIKey of ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is KJLFNIFGUPIFHT-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-3-24-15(23)8-21-12-5-4-11(2)6-13(12)25-16(21)19-14(22)7-20-10-17-9-18-20/h4-6,9-10H,3,7-8H2,1-2H3/b19-16-.
What are the key properties of ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 359.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).