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

C12H12N2O2S — CID 129146688

IUPAC2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12/h2-6H,1,7-8H2,(H,13,14)
InChIKeySQHZNNHPZCZQBI-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.44
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate (PubChem CID 129146688) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate
PubChem CID129146688
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate
SMILESC=CC(=O)OCCNc1nc2ccccc2s1
InChIInChI=1S/C12H12N2O2S/c1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12/h2-6H,1,7-8H2,(H,13,14)
InChIKeySQHZNNHPZCZQBI-UHFFFAOYSA-N
XLogP2.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethyl prop-2-enoate
CID 153435625
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
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
prop-2-enyl 4-(1,3-benzothiazol-2-ylamino)-4-oxobutanoate
CID 2304671
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-(2-phenylsulfanylethyl)-1,3-benzothiazol-2-amine
CID 60667157
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[3,4-bis(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 3,4-bis(3-prop-2-enoyloxypropoxy)benzoate
CID 134312788
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate (CID 129146688) is 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate is C=CC(=O)OCCNc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate?
The InChIKey is SQHZNNHPZCZQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-11(15)16-8-7-13-12-14-9-5-3-4-6-10(9)17-12/h2-6H,1,7-8H2,(H,13,14).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate?
2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate has a molecular weight of 248.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate is sourced from PubChem (CID 129146688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).