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

C13H9BrN4O3S — CID 146018264

IUPAC(E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(Br)s2)ccc1O
InChIInChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
InChIKeyIOTWDUPCILVATH-XBXARRHUSA-N
MW381.21 g/mol
LogP2.56
Rot. Bonds4

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

(E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 146018264) has the molecular formula C13H9BrN4O3S and a molecular weight of 381.21 g/mol. Its IUPAC name is (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID146018264
Molecular FormulaC13H9BrN4O3S
Molecular Weight381.21 g/mol
Exact Mass379.96
IUPAC Name(E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(Br)s2)ccc1O
InChIInChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+
InChIKeyIOTWDUPCILVATH-XBXARRHUSA-N
XLogP2.56
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.56
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)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 146018264) is (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(Br)s2)ccc1O.
What is the InChIKey of (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is IOTWDUPCILVATH-XBXARRHUSA-N. The full InChI is InChI=1S/C13H9BrN4O3S/c1-21-10-5-7(2-3-9(10)19)4-8(6-15)11(20)16-13-18-17-12(14)22-13/h2-5,19H,1H3,(H,16,18,20)/b8-4+.
What are the key properties of (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 381.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 146018264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).