(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C16H16N4O3S — CID 170916753

IUPAC(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)ccc1O
InChIInChI=1S/C16H16N4O3S/c1-9(2)15-19-20-16(24-15)18-14(22)11(8-17)6-10-4-5-12(21)13(7-10)23-3/h4-7,9,21H,1-3H3,(H,18,20,22)/b11-6-
InChIKeyPGTFQHZVEULJDY-WDZFZDKYSA-N
MW344.40 g/mol
LogP2.92
Rot. Bonds5

About (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916753) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170916753
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)ccc1O
InChIInChI=1S/C16H16N4O3S/c1-9(2)15-19-20-16(24-15)18-14(22)11(8-17)6-10-4-5-12(21)13(7-10)23-3/h4-7,9,21H,1-3H3,(H,18,20,22)/b11-6-
InChIKeyPGTFQHZVEULJDY-WDZFZDKYSA-N
XLogP2.92
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911487
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
(Z)-2-cyano-3-[3-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917736
(Z)-2-cyano-3-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917387
(Z)-2-cyano-3-[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916881
(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916440
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674
(Z)-2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911647
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917639
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916753) is (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)ccc1O.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is PGTFQHZVEULJDY-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-9(2)15-19-20-16(24-15)18-14(22)11(8-17)6-10-4-5-12(21)13(7-10)23-3/h4-7,9,21H,1-3H3,(H,18,20,22)/b11-6-.
What are the key properties of (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 344.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).