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

C14H12N4O3S — CID 44796191

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)ccc1O
InChIInChI=1S/C14H12N4O3S/c1-8-17-18-14(22-8)16-13(20)10(7-15)5-9-3-4-11(19)12(6-9)21-2/h3-6,19H,1-2H3,(H,16,18,20)/b10-5+
InChIKeyDXJWCSFONALRKQ-BJMVGYQFSA-N
MW316.34 g/mol
LogP2.11
Rot. Bonds4

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

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 44796191) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID44796191
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)ccc1O
InChIInChI=1S/C14H12N4O3S/c1-8-17-18-14(22-8)16-13(20)10(7-15)5-9-3-4-11(19)12(6-9)21-2/h3-6,19H,1-2H3,(H,16,18,20)/b10-5+
InChIKeyDXJWCSFONALRKQ-BJMVGYQFSA-N
XLogP2.11
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 44796191) is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C)s2)ccc1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is DXJWCSFONALRKQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8-17-18-14(22-8)16-13(20)10(7-15)5-9-3-4-11(19)12(6-9)21-2/h3-6,19H,1-2H3,(H,16,18,20)/b10-5+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 316.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 44796191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).