2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate

C14H16N2O3S — CID 153435625

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCNc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-13(17)19-10-9-18-8-7-15-14-16-11-5-3-4-6-12(11)20-14/h2-6H,1,7-10H2,(H,15,16)
InChIKeyYAGWAXFMIQYSQG-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.45
Rot. Bonds8

About 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate

2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate (PubChem CID 153435625) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate
PubChem CID153435625
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCNc1nc2ccccc2s1
InChIInChI=1S/C14H16N2O3S/c1-2-13(17)19-10-9-18-8-7-15-14-16-11-5-3-4-6-12(11)20-14/h2-6H,1,7-10H2,(H,15,16)
InChIKeyYAGWAXFMIQYSQG-UHFFFAOYSA-N
XLogP2.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate
CID 129146688
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
CID 160756250
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
1-(1,3-benzothiazol-2-yl)-1-[2-(2-methoxyethoxy)ethyl]hydrazine;2,5-bis[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy]benzoic acid;4-O-[3-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 158469855
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzothiazol-2-amine
CID 133390194
prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
2-[2-[(5-methyl-1,3-benzothiazol-2-yl)amino]ethoxy]acetamide
CID 106240152

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate (CID 153435625) is 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCCNc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate?
The InChIKey is YAGWAXFMIQYSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-13(17)19-10-9-18-8-7-15-14-16-11-5-3-4-6-12(11)20-14/h2-6H,1,7-10H2,(H,15,16).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate?
2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate has a molecular weight of 292.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 153435625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).