(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one

C17H20N2O4S — CID 9353896

IUPAC(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C
InChIInChI=1S/C17H20N2O4S/c1-11(12-6-5-7-13(8-12)19(22)23)18-15(21)10-24-16(18)9-14(20)17(2,3)4/h5-9,11H,10H2,1-4H3/b16-9-/t11-/m0/s1
InChIKeyBIIPWAIAXRRNCF-RCEBRVLHSA-N
MW348.42 g/mol
LogP3.69
Rot. Bonds4

About (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one

(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 9353896) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID9353896
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C
InChIInChI=1S/C17H20N2O4S/c1-11(12-6-5-7-13(8-12)19(22)23)18-15(21)10-24-16(18)9-14(20)17(2,3)4/h5-9,11H,10H2,1-4H3/b16-9-/t11-/m0/s1
InChIKeyBIIPWAIAXRRNCF-RCEBRVLHSA-N
XLogP3.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353984
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 51565631
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
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CID 106592068
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
CID 170748009
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one (CID 9353896) is (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one is C[C@@H](c1cccc([N+](=O)[O-])c1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is BIIPWAIAXRRNCF-RCEBRVLHSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-11(12-6-5-7-13(8-12)19(22)23)18-15(21)10-24-16(18)9-14(20)17(2,3)4/h5-9,11H,10H2,1-4H3/b16-9-/t11-/m0/s1.
What are the key properties of (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one?
(2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 348.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2-oxobutylidene)-3-[(1S)-1-(3-nitrophenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9353896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).