[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone

C16H10N2O3S2 — CID 51124763

IUPAC[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O3S2/c19-15(11-4-2-1-3-5-11)12-6-7-14(13(10-12)18(20)21)23-16-17-8-9-22-16/h1-10H
InChIKeyLGYWAAABVZLOIC-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.43
Rot. Bonds5

About [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone

[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone (PubChem CID 51124763) has the molecular formula C16H10N2O3S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
PubChem CID51124763
Molecular FormulaC16H10N2O3S2
Molecular Weight342.40 g/mol
Exact Mass342.01
IUPAC Name[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10N2O3S2/c19-15(11-4-2-1-3-5-11)12-6-7-14(13(10-12)18(20)21)23-16-17-8-9-22-16/h1-10H
InChIKeyLGYWAAABVZLOIC-UHFFFAOYSA-N
XLogP4.43
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

(1-methylimidazol-2-yl)-[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methanone
CID 133309573
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
[3-nitro-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-phenylmethanone
CID 55465517
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone (CID 51124763) is [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone?
The InChIKey is LGYWAAABVZLOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S2/c19-15(11-4-2-1-3-5-11)12-6-7-14(13(10-12)18(20)21)23-16-17-8-9-22-16/h1-10H.
What are the key properties of [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone?
[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone has a molecular weight of 342.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone is sourced from PubChem (CID 51124763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).