(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide

C16H12BrN5O2 — CID 17162738

IUPAC(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide
SMILESC=Cn1nnc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C16H12BrN5O2/c1-2-22-20-16(19-21-22)18-15(23)10-8-13-7-9-14(24-13)11-3-5-12(17)6-4-11/h2-10H,1H2,(H,18,20,23)/b10-8+
InChIKeyQKZQSQUQQUBCPF-CSKARUKUSA-N
MW386.21 g/mol
LogP3.45
Rot. Bonds5

About (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide (PubChem CID 17162738) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide
PubChem CID17162738
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide
SMILESC=Cn1nnc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1
InChIInChI=1S/C16H12BrN5O2/c1-2-22-20-16(19-21-22)18-15(23)10-8-13-7-9-14(24-13)11-3-5-12(17)6-4-11/h2-10H,1H2,(H,18,20,23)/b10-8+
InChIKeyQKZQSQUQQUBCPF-CSKARUKUSA-N
XLogP3.45
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-phenylprop-2-enamide
CID 1352340
N-[2-(4-bromophenyl)benzotriazol-5-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4163675
N'-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 1188722
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
diethyl 5-[3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4697682
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
CID 17092466
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
(1E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 1352039
prop-2-ynyl (E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoate
CID 91675597
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-methylquinolin-8-yl)carbamothioyl]prop-2-enamide
CID 17313447
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3627774

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide (CID 17162738) is (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide is C=Cn1nnc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide?
The InChIKey is QKZQSQUQQUBCPF-CSKARUKUSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c1-2-22-20-16(19-21-22)18-15(23)10-8-13-7-9-14(24-13)11-3-5-12(17)6-4-11/h2-10H,1H2,(H,18,20,23)/b10-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide?
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide has a molecular weight of 386.21 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)furan-2-yl]-N-(2-ethenyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 17162738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).