ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C15H15N5O3S — CID 863042

IUPACethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nnc3ccccc32)nc1C
InChIInChI=1S/C15H15N5O3S/c1-3-23-14(22)13-9(2)16-15(24-13)17-12(21)8-20-11-7-5-4-6-10(11)18-19-20/h4-7H,3,8H2,1-2H3,(H,16,17,21)
InChIKeyHBFQYGOYANGNFZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 863042) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID863042
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Nameethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2nnc3ccccc32)nc1C
InChIInChI=1S/C15H15N5O3S/c1-3-23-14(22)13-9(2)16-15(24-13)17-12(21)8-20-11-7-5-4-6-10(11)18-19-20/h4-7H,3,8H2,1-2H3,(H,16,17,21)
InChIKeyHBFQYGOYANGNFZ-UHFFFAOYSA-N
XLogP2.01
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate 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-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 863042) is ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)Cn2nnc3ccccc32)nc1C.
What is the InChIKey of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HBFQYGOYANGNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c1-3-23-14(22)13-9(2)16-15(24-13)17-12(21)8-20-11-7-5-4-6-10(11)18-19-20/h4-7H,3,8H2,1-2H3,(H,16,17,21).
What are the key properties of ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzotriazol-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 863042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).