(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H10BrF2N3O2S — CID 26210016

IUPAC(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC(F)F)s1
InChIInChI=1S/C13H10BrF2N3O2S/c1-7-18-19-13(22-7)17-11(20)5-2-8-6-9(14)3-4-10(8)21-12(15)16/h2-6,12H,1H3,(H,17,19,20)/b5-2+
InChIKeyLUONOWXCXMJHHB-GORDUTHDSA-N
MW390.21 g/mol
LogP3.86
Rot. Bonds5

About (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 26210016) has the molecular formula C13H10BrF2N3O2S and a molecular weight of 390.21 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID26210016
Molecular FormulaC13H10BrF2N3O2S
Molecular Weight390.21 g/mol
Exact Mass388.96
IUPAC Name(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC(F)F)s1
InChIInChI=1S/C13H10BrF2N3O2S/c1-7-18-19-13(22-7)17-11(20)5-2-8-6-9(14)3-4-10(8)21-12(15)16/h2-6,12H,1H3,(H,17,19,20)/b5-2+
InChIKeyLUONOWXCXMJHHB-GORDUTHDSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 26210016) is (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1nnc(NC(=O)/C=C/c2cc(Br)ccc2OC(F)F)s1.
What is the InChIKey of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is LUONOWXCXMJHHB-GORDUTHDSA-N. The full InChI is InChI=1S/C13H10BrF2N3O2S/c1-7-18-19-13(22-7)17-11(20)5-2-8-6-9(14)3-4-10(8)21-12(15)16/h2-6,12H,1H3,(H,17,19,20)/b5-2+.
What are the key properties of (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 390.21 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 26210016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).