(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C16H11N3O2S — CID 48836700

IUPAC(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H11N3O2S/c1-2-8-21-14-5-3-12(4-6-14)10-13(11-17)15(20)19-16-18-7-9-22-16/h1,3-7,9-10H,8H2,(H,18,19,20)/b13-10-
InChIKeySTFTVKCAZZGJJW-RAXLEYEMSA-N
MW309.35 g/mol
LogP2.70
Rot. Bonds5

About (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 48836700) has the molecular formula C16H11N3O2S and a molecular weight of 309.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID48836700
Molecular FormulaC16H11N3O2S
Molecular Weight309.35 g/mol
Exact Mass309.06
IUPAC Name(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1
InChIInChI=1S/C16H11N3O2S/c1-2-8-21-14-5-3-12(4-6-14)10-13(11-17)15(20)19-16-18-7-9-22-16/h1,3-7,9-10H,8H2,(H,18,19,20)/b13-10-
InChIKeySTFTVKCAZZGJJW-RAXLEYEMSA-N
XLogP2.70
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-methyl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 47436222
(Z)-2-cyano-3-[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913111
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-2-cyano-3-[4-(dipropylamino)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7988088
(Z)-2-cyano-N-naphthalen-1-yl-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 60591928
(Z)-3-[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913526
(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913456
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 47085432
(Z)-2-cyano-3-(4-morpholin-4-ylphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2414857

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 48836700) is (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is C#CCOc1ccc(/C=C(/C#N)C(=O)Nc2nccs2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is STFTVKCAZZGJJW-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H11N3O2S/c1-2-8-21-14-5-3-12(4-6-14)10-13(11-17)15(20)19-16-18-7-9-22-16/h1,3-7,9-10H,8H2,(H,18,19,20)/b13-10-.
What are the key properties of (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 309.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-prop-2-ynoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 48836700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).