N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide

C19H19N3O3S — CID 89246144

IUPACN-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H19N3O3S/c1-2-16(24)21-14-6-3-12(4-7-14)11-20-10-9-13-5-8-15(23)17-18(13)26-19(25)22-17/h2-8,20,23H,1,9-11H2,(H,21,24)(H,22,25)
InChIKeyNFMFYKBEMCJQEE-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.75
Rot. Bonds7

About N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide

N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 89246144) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID89246144
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C19H19N3O3S/c1-2-16(24)21-14-6-3-12(4-7-14)11-20-10-9-13-5-8-15(23)17-18(13)26-19(25)22-17/h2-8,20,23H,1,9-11H2,(H,21,24)(H,22,25)
InChIKeyNFMFYKBEMCJQEE-UHFFFAOYSA-N
XLogP2.75
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.75
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 89246144) is N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNCCc2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is NFMFYKBEMCJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-2-16(24)21-14-6-3-12(4-7-14)11-20-10-9-13-5-8-15(23)17-18(13)26-19(25)22-17/h2-8,20,23H,1,9-11H2,(H,21,24)(H,22,25).
What are the key properties of N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide?
N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 369.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 89246144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).