3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride

C23H18ClN3O3S — CID 71903071

IUPAC3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
SMILESCl.Cn1ccnc1Sc1ccc(C=CC(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O3S.ClH/c1-25-13-12-24-23(25)30-22-11-7-16(14-20(22)26(28)29)6-10-21(27)19-9-8-17-4-2-3-5-18(17)15-19;/h2-15H,1H3;1H
InChIKeyZQOIJCFUHYSVSO-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.95
Rot. Bonds6

About 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride

3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride (PubChem CID 71903071) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
PubChem CID71903071
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
SMILESCl.Cn1ccnc1Sc1ccc(C=CC(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H17N3O3S.ClH/c1-25-13-12-24-23(25)30-22-11-7-16(14-20(22)26(28)29)6-10-21(27)19-9-8-17-4-2-3-5-18(17)15-19;/h2-15H,1H3;1H
InChIKeyZQOIJCFUHYSVSO-UHFFFAOYSA-N
XLogP5.95
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.95
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

3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
CID 6307677
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]phthalazin-1-amine
CID 6416524
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
(E)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 52658518
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
(Z)-1-(2-bromophenyl)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-en-1-one
CID 92934639
(E)-1-naphthalen-2-yl-3-quinoxalin-6-ylprop-2-en-1-one
CID 176900312

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride?
The IUPAC name of 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride (CID 71903071) is 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride is Cl.Cn1ccnc1Sc1ccc(C=CC(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride?
The InChIKey is ZQOIJCFUHYSVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S.ClH/c1-25-13-12-24-23(25)30-22-11-7-16(14-20(22)26(28)29)6-10-21(27)19-9-8-17-4-2-3-5-18(17)15-19;/h2-15H,1H3;1H.
What are the key properties of 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride?
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride has a molecular weight of 451.94 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 71903071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).