(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C16H15N3O2S — CID 40646479

IUPAC(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(C)Oc1ccccc1/C=C(\C#N)C(=O)Nc1nccs1
InChIInChI=1S/C16H15N3O2S/c1-11(2)21-14-6-4-3-5-12(14)9-13(10-17)15(20)19-16-18-7-8-22-16/h3-9,11H,1-2H3,(H,18,19,20)/b13-9+
InChIKeyQDBMQANGGYTVRW-UKTHLTGXSA-N
MW313.38 g/mol
LogP3.48
Rot. Bonds5

About (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 40646479) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID40646479
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(C)Oc1ccccc1/C=C(\C#N)C(=O)Nc1nccs1
InChIInChI=1S/C16H15N3O2S/c1-11(2)21-14-6-4-3-5-12(14)9-13(10-17)15(20)19-16-18-7-8-22-16/h3-9,11H,1-2H3,(H,18,19,20)/b13-9+
InChIKeyQDBMQANGGYTVRW-UKTHLTGXSA-N
XLogP3.48
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(E)-2-cyano-3-(2-methylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714162
(E)-2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 6197272
2-cyano-3-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 4710730
(E)-2-(3-methylthiophene-2-carbonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97433503
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
(E)-3-(3-chloro-1-benzothiophen-2-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 92534733
(Z)-3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913286

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 40646479) is (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is CC(C)Oc1ccccc1/C=C(\C#N)C(=O)Nc1nccs1.
What is the InChIKey of (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is QDBMQANGGYTVRW-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(2)21-14-6-4-3-5-12(14)9-13(10-17)15(20)19-16-18-7-8-22-16/h3-9,11H,1-2H3,(H,18,19,20)/b13-9+.
What are the key properties of (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 313.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 40646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).