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

C22H21N5O3S — CID 58470748

IUPACethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)nn1
InChIInChI=1S/C22H21N5O3S/c1-2-30-22(29)14-27-13-17(25-26-27)12-23-20(28)11-21-24-18-9-8-16(10-19(18)31-21)15-6-4-3-5-7-15/h3-10,13H,2,11-12,14H2,1H3,(H,23,28)
InChIKeyBSDSPHDUTVVBOY-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.98
Rot. Bonds8

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

ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 58470748) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
PubChem CID58470748
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Nameethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)nn1
InChIInChI=1S/C22H21N5O3S/c1-2-30-22(29)14-27-13-17(25-26-27)12-23-20(28)11-21-24-18-9-8-16(10-19(18)31-21)15-6-4-3-5-7-15/h3-10,13H,2,11-12,14H2,1H3,(H,23,28)
InChIKeyBSDSPHDUTVVBOY-UHFFFAOYSA-N
XLogP2.98
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate (CID 58470748) is ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)nn1.
What is the InChIKey of ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is BSDSPHDUTVVBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-30-22(29)14-27-13-17(25-26-27)12-23-20(28)11-21-24-18-9-8-16(10-19(18)31-21)15-6-4-3-5-7-15/h3-10,13H,2,11-12,14H2,1H3,(H,23,28).
What are the key properties of ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate?
ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 435.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 58470748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).