(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide

C19H13BrN4OS — CID 108764535

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccccc1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H13BrN4OS/c1-24(18(25)15(12-21)11-13-5-3-2-4-6-13)19-23-22-17(26-19)14-7-9-16(20)10-8-14/h2-11H,1H3/b15-11+
InChIKeyDFQGQESBMPNEKA-RVDMUPIBSA-N
MW425.31 g/mol
LogP4.54
Rot. Bonds4

About (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide (PubChem CID 108764535) has the molecular formula C19H13BrN4OS and a molecular weight of 425.31 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide
PubChem CID108764535
Molecular FormulaC19H13BrN4OS
Molecular Weight425.31 g/mol
Exact Mass424.00
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide
SMILESCN(C(=O)/C(C#N)=C/c1ccccc1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C19H13BrN4OS/c1-24(18(25)15(12-21)11-13-5-3-2-4-6-13)19-23-22-17(26-19)14-7-9-16(20)10-8-14/h2-11H,1H3/b15-11+
InChIKeyDFQGQESBMPNEKA-RVDMUPIBSA-N
XLogP4.54
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.54
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
(E)-2-cyano-N,N-dimethyl-3-(4-phenylphenyl)prop-2-enamide
CID 132546388
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
(Z)-N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 34307396
methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742076
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide (CID 108764535) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide is CN(C(=O)/C(C#N)=C/c1ccccc1)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide?
The InChIKey is DFQGQESBMPNEKA-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H13BrN4OS/c1-24(18(25)15(12-21)11-13-5-3-2-4-6-13)19-23-22-17(26-19)14-7-9-16(20)10-8-14/h2-11H,1H3/b15-11+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide has a molecular weight of 425.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 108764535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).