(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

C19H12BrN3O3S — CID 92934639

IUPAC(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C19H12BrN3O3S/c20-15-5-2-1-4-14(15)17(24)8-6-13-7-9-18(16(12-13)23(25)26)27-19-21-10-3-11-22-19/h1-12H/b8-6-
InChIKeyHZAKVIILYGATAY-VURMDHGXSA-N
MW442.29 g/mol
LogP5.19
Rot. Bonds6

About (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one

(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one (PubChem CID 92934639) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
PubChem CID92934639
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
SMILESO=C(/C=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1Br
InChIInChI=1S/C19H12BrN3O3S/c20-15-5-2-1-4-14(15)17(24)8-6-13-7-9-18(16(12-13)23(25)26)27-19-21-10-3-11-22-19/h1-12H/b8-6-
InChIKeyHZAKVIILYGATAY-VURMDHGXSA-N
XLogP5.19
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 6138412
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
2-amino-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propanoic acid
CID 170879876
(E)-N-morpholin-4-yl-1-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methanimine
CID 6904910
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide
CID 6182173
3,5-dimethoxy-N-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]benzamide
CID 4646980
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447990

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one (CID 92934639) is (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is O=C(/C=C\c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccccc1Br.
What is the InChIKey of (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is HZAKVIILYGATAY-VURMDHGXSA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-15-5-2-1-4-14(15)17(24)8-6-13-7-9-18(16(12-13)23(25)26)27-19-21-10-3-11-22-19/h1-12H/b8-6-.
What are the key properties of (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one?
(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 442.29 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 92934639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).