3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide

C20H17N5O2S — CID 76865936

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C20H17N5O2S/c26-19(8-9-20-24-17-6-1-2-7-18(17)28-20)23-15-4-3-5-16(12-15)27-11-10-25-14-21-13-22-25/h1-9,12-14H,10-11H2,(H,23,26)
InChIKeyOGSUCLCLJQTLPC-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.62
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 76865936) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
PubChem CID76865936
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C20H17N5O2S/c26-19(8-9-20-24-17-6-1-2-7-18(17)28-20)23-15-4-3-5-16(12-15)27-11-10-25-14-21-13-22-25/h1-9,12-14H,10-11H2,(H,23,26)
InChIKeyOGSUCLCLJQTLPC-UHFFFAOYSA-N
XLogP3.62
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880986
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]prop-2-enamide
CID 55888506
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 55880730
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55769546
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 7957144
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide (CID 76865936) is 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
The InChIKey is OGSUCLCLJQTLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c26-19(8-9-20-24-17-6-1-2-7-18(17)28-20)23-15-4-3-5-16(12-15)27-11-10-25-14-21-13-22-25/h1-9,12-14H,10-11H2,(H,23,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 391.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 76865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).