ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate

C16H15N3O4S — CID 166315966

IUPACethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1CNC(=O)Cc1ccc2ncsc2c1
InChIInChI=1S/C16H15N3O4S/c1-2-22-16(21)15-12(23-8-18-15)7-17-14(20)6-10-3-4-11-13(5-10)24-9-19-11/h3-5,8-9H,2,6-7H2,1H3,(H,17,20)
InChIKeySZCPKAOKJGMBGN-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.32
Rot. Bonds6

About ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate

ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 166315966) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID166315966
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1ncoc1CNC(=O)Cc1ccc2ncsc2c1
InChIInChI=1S/C16H15N3O4S/c1-2-22-16(21)15-12(23-8-18-15)7-17-14(20)6-10-3-4-11-13(5-10)24-9-19-11/h3-5,8-9H,2,6-7H2,1H3,(H,17,20)
InChIKeySZCPKAOKJGMBGN-UHFFFAOYSA-N
XLogP2.32
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzothiazol-6-yl)-N-methoxy-N-methylacetamide
CID 86084701
ethyl [1,3]thiazolo[4,5-c]pyridine-6-carboxylate
CID 90852129
[2-(3-methoxypropylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 8001319
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methyl-1,3-oxazol-5-yl)acetamide
CID 110679842
N-[[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]methyl]-1,3-benzothiazole-6-carboxamide
CID 131940985
3-(1,3-benzothiazol-6-yl)propan-1-amine
CID 69250616
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
3-pyridin-4-ylpropyl 2-(1,3-benzothiazol-6-yl)acetate
CID 166194625
ethyl 5-[4-(2-hydroxyethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 170887366
3-(4-ethylphenyl)-N-[(4-methyl-1,3-oxazol-5-yl)methyl]propanamide
CID 110671232
N-(1,3-benzothiazol-6-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41085216

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate (CID 166315966) is ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1ncoc1CNC(=O)Cc1ccc2ncsc2c1.
What is the InChIKey of ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is SZCPKAOKJGMBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-22-16(21)15-12(23-8-18-15)7-17-14(20)6-10-3-4-11-13(5-10)24-9-19-11/h3-5,8-9H,2,6-7H2,1H3,(H,17,20).
What are the key properties of ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate?
ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[[2-(1,3-benzothiazol-6-yl)acetyl]amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 166315966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).