3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one

C18H16Cl2N2O3S — CID 95776814

IUPAC3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16Cl2N2O3S/c19-14-5-1-12(16(20)11-14)4-8-17(23)21-9-10-26-18(21)13-2-6-15(7-3-13)22(24)25/h1-3,5-7,11,18H,4,8-10H2/t18-/m0/s1
InChIKeyYKGAZGHHVYMHQW-SFHVURJKSA-N
MW411.31 g/mol
LogP5.11
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one (PubChem CID 95776814) has the molecular formula C18H16Cl2N2O3S and a molecular weight of 411.31 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one
PubChem CID95776814
Molecular FormulaC18H16Cl2N2O3S
Molecular Weight411.31 g/mol
Exact Mass410.03
IUPAC Name3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16Cl2N2O3S/c19-14-5-1-12(16(20)11-14)4-8-17(23)21-9-10-26-18(21)13-2-6-15(7-3-13)22(24)25/h1-3,5-7,11,18H,4,8-10H2/t18-/m0/s1
InChIKeyYKGAZGHHVYMHQW-SFHVURJKSA-N
XLogP5.11
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.31
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one (CID 95776814) is 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one?
The InChIKey is YKGAZGHHVYMHQW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3S/c19-14-5-1-12(16(20)11-14)4-8-17(23)21-9-10-26-18(21)13-2-6-15(7-3-13)22(24)25/h1-3,5-7,11,18H,4,8-10H2/t18-/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one has a molecular weight of 411.31 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one is sourced from PubChem (CID 95776814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).