N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C17H16N2O2S — CID 75620261

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCc2nc3ccccc3s2)o1
InChIInChI=1S/C17H16N2O2S/c1-12-6-7-13(21-12)8-9-16(20)18-11-10-17-19-14-4-2-3-5-15(14)22-17/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyNWUJLEPQUKHKJV-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.57
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 75620261) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID75620261
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NCCc2nc3ccccc3s2)o1
InChIInChI=1S/C17H16N2O2S/c1-12-6-7-13(21-12)8-9-16(20)18-11-10-17-19-14-4-2-3-5-15(14)22-17/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyNWUJLEPQUKHKJV-UHFFFAOYSA-N
XLogP3.57
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9292883
(2E,4E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]hexa-2,4-dienamide
CID 51296692
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552
(E)-N-[2-(2-methoxyphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26778092
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 86907335
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbenzamide
CID 51207900
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(methylamino)acetamide
CID 114996265
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
(E)-3-(5-methylfuran-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 94502820
3-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 78573930
(E)-2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopent-4-enenitrile
CID 47049702
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 75620261) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)NCCc2nc3ccccc3s2)o1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is NWUJLEPQUKHKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-6-7-13(21-12)8-9-16(20)18-11-10-17-19-14-4-2-3-5-15(14)22-17/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 312.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 75620261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).