ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C15H22N2O3S — CID 86815985

IUPACethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(CCN(C)C(C)=O)nc21
InChIInChI=1S/C15H22N2O3S/c1-4-20-15(19)11-6-5-7-12-14(11)16-13(21-12)8-9-17(3)10(2)18/h11H,4-9H2,1-3H3
InChIKeyOFNPRJBPGMQIFE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 86815985) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID86815985
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(CCN(C)C(C)=O)nc21
InChIInChI=1S/C15H22N2O3S/c1-4-20-15(19)11-6-5-7-12-14(11)16-13(21-12)8-9-17(3)10(2)18/h11H,4-9H2,1-3H3
InChIKeyOFNPRJBPGMQIFE-UHFFFAOYSA-N
XLogP2.15
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 86815985) is ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(CCN(C)C(C)=O)nc21.
What is the InChIKey of ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is OFNPRJBPGMQIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-20-15(19)11-6-5-7-12-14(11)16-13(21-12)8-9-17(3)10(2)18/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[acetyl(methyl)amino]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 86815985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).