(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone

C16H14N2O3S — CID 5054736

IUPAC(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(12-6-8-14(9-7-12)18(20)21)17-10-11-22-16(17)13-4-2-1-3-5-13/h1-9,16H,10-11H2
InChIKeyBPOOLPNNTLALBB-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.48
Rot. Bonds3

About (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone

(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone (PubChem CID 5054736) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
PubChem CID5054736
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1
InChIInChI=1S/C16H14N2O3S/c19-15(12-6-8-14(9-7-12)18(20)21)17-10-11-22-16(17)13-4-2-1-3-5-13/h1-9,16H,10-11H2
InChIKeyBPOOLPNNTLALBB-UHFFFAOYSA-N
XLogP3.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9b-(3-Nitrophenyl)-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
CID 455095
2-(4-Nitrophenyl)-3-phenyl-1,3-thiazolidin-4-one
CID 4023489
1-(4-Nitrobenzoyl)indoline
CID 722560
1-(4-Nitrobenzoyl)piperidine
CID 225468
(4-Nitrophenyl)(pyrrolidin-1-yl)methanone
CID 386112
2-(3-Nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 2840479
[2-[(4-Methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-nitrophenyl)methanone
CID 4114328
3-(2-Fluorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 4256051
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
(4-Nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 17464868
Mls003170995
CID 335135

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone (CID 5054736) is (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCSC1c1ccccc1.
What is the InChIKey of (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone?
The InChIKey is BPOOLPNNTLALBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c19-15(12-6-8-14(9-7-12)18(20)21)17-10-11-22-16(17)13-4-2-1-3-5-13/h1-9,16H,10-11H2.
What are the key properties of (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone?
(4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone has a molecular weight of 314.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 5054736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).