3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one

C23H29N3O4S — CID 21404633

IUPAC3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one
SMILESCC(C)NCCCOc1ccccc1C1SCC(=O)N1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)24-13-5-15-30-21-7-4-3-6-20(21)23-25(22(27)16-31-23)14-12-18-8-10-19(11-9-18)26(28)29/h3-4,6-11,17,23-24H,5,12-16H2,1-2H3
InChIKeyMFXWJWHUBTVCDX-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.18
Rot. Bonds11

About 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one

3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one (PubChem CID 21404633) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one
PubChem CID21404633
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one
SMILESCC(C)NCCCOc1ccccc1C1SCC(=O)N1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)24-13-5-15-30-21-7-4-3-6-20(21)23-25(22(27)16-31-23)14-12-18-8-10-19(11-9-18)26(28)29/h3-4,6-11,17,23-24H,5,12-16H2,1-2H3
InChIKeyMFXWJWHUBTVCDX-UHFFFAOYSA-N
XLogP4.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
2-(2-ethoxyphenyl)-3-(2-pyridin-4-ylethyl)-1,3-thiazolidin-4-one
CID 3871802
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
N-(2-methoxy-5-nitrophenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 126177751
1-[2-(4-nitrophenyl)ethoxy]-2-propan-2-ylbenzene
CID 64764022
3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one
CID 4679956
3-(2-methyl-3-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 43381859
2-(2-ethoxyphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]-1,3-thiazolidin-4-one
CID 3861067
(2S)-2-(4-nitrophenyl)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 139060052
(2R)-2-(3-methylphenyl)-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one
CID 93072504
3-[3-(diethylamino)propyl]-2-(2-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3871093
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3130973

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one (CID 21404633) is 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one is CC(C)NCCCOc1ccccc1C1SCC(=O)N1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one?
The InChIKey is MFXWJWHUBTVCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17(2)24-13-5-15-30-21-7-4-3-6-20(21)23-25(22(27)16-31-23)14-12-18-8-10-19(11-9-18)26(28)29/h3-4,6-11,17,23-24H,5,12-16H2,1-2H3.
What are the key properties of 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one?
3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethyl]-2-[2-[3-(propan-2-ylamino)propoxy]phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).