(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

C17H26N4O3S+2 — CID 6968997

IUPAC(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESC[NH+]1CC[NH+](CCCN2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-8-10-19(11-9-18)6-3-7-20-16(22)13-25-17(20)14-4-2-5-15(12-14)21(23)24/h2,4-5,12,17H,3,6-11,13H2,1H3/p+2/t17-/m0/s1
InChIKeyWEQYVLCSNSTNAK-KRWDZBQOSA-P
MW366.49 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one

(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (PubChem CID 6968997) has the molecular formula C17H26N4O3S+2 and a molecular weight of 366.49 g/mol. Its IUPAC name is (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
PubChem CID6968997
Molecular FormulaC17H26N4O3S+2
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
SMILESC[NH+]1CC[NH+](CCCN2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O3S/c1-18-8-10-19(11-9-18)6-3-7-20-16(22)13-25-17(20)14-4-2-5-15(12-14)21(23)24/h2,4-5,12,17H,3,6-11,13H2,1H3/p+2/t17-/m0/s1
InChIKeyWEQYVLCSNSTNAK-KRWDZBQOSA-P
XLogP-1.03
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
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

(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
3-(2-morpholin-4-ylethyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 127049590
(2S)-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-thiazolidin-4-one
CID 6936035
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
3-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 3130973
3-(4-bromophenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 15992471
(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6960848
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321
(2S)-3-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 98142772
(2R)-2-(3-fluorophenyl)-3-[2-[(2R)-2-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 3066277
2-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 4219465
3-(3,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 4596324

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one (CID 6968997) is (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is C[NH+]1CC[NH+](CCCN2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
The InChIKey is WEQYVLCSNSTNAK-KRWDZBQOSA-P. The full InChI is InChI=1S/C17H24N4O3S/c1-18-8-10-19(11-9-18)6-3-7-20-16(22)13-25-17(20)14-4-2-5-15(12-14)21(23)24/h2,4-5,12,17H,3,6-11,13H2,1H3/p+2/t17-/m0/s1.
What are the key properties of (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one?
(2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one has a molecular weight of 366.49 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-2-(3-nitrophenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6968997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).