ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate

C14H18N2O2S — CID 60648615

IUPACethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc2cc(C)ccc2s1
InChIInChI=1S/C14H18N2O2S/c1-3-18-13(17)5-4-8-15-14-16-11-9-10(2)6-7-12(11)19-14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyOHHVWCSWFPDPRJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate

ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate (PubChem CID 60648615) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
PubChem CID60648615
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc2cc(C)ccc2s1
InChIInChI=1S/C14H18N2O2S/c1-3-18-13(17)5-4-8-15-14-16-11-9-10(2)6-7-12(11)19-14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyOHHVWCSWFPDPRJ-UHFFFAOYSA-N
XLogP3.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
2-[2-[(5-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]acetamide
CID 106240152
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
ethyl 3-[2-(propylamino)-1,3-benzothiazol-6-yl]propanoate
CID 82548458
ethyl 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]acetate
CID 60810692
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
6-methyl-N-pentyl-1,3-benzothiazol-2-amine
CID 79142327
ethyl 3-[(2-benzamido-1,3-benzothiazol-5-yl)carbamoylamino]propanoate
CID 46385400
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
ethyl 6-[(2-methyl-1,3-benzothiazol-5-yl)oxy]hexanoate
CID 177166236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate (CID 60648615) is ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate is CCOC(=O)CCCNc1nc2cc(C)ccc2s1.
What is the InChIKey of ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate?
The InChIKey is OHHVWCSWFPDPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-18-13(17)5-4-8-15-14-16-11-9-10(2)6-7-12(11)19-14/h6-7,9H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate?
ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate has a molecular weight of 278.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanoate is sourced from PubChem (CID 60648615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).