(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

C16H15ClN2O4S — CID 2700331

IUPAC(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H15ClN2O4S/c1-16(2,3)13(20)8-14-18-15(21)12(24-14)7-9-4-5-10(17)11(6-9)19(22)23/h4-8H,1-3H3,(H,18,21)/b12-7+,14-8-
InChIKeyOKPOSUHJYPLGAV-SDGJLLIDSA-N
MW366.83 g/mol
LogP2.22
Rot. Bonds3

About (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 2700331) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID2700331
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H15ClN2O4S/c1-16(2,3)13(20)8-14-18-15(21)12(24-14)7-9-4-5-10(17)11(6-9)19(22)23/h4-8H,1-3H3,(H,18,21)/b12-7+,14-8-
InChIKeyOKPOSUHJYPLGAV-SDGJLLIDSA-N
XLogP2.22
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 6388843
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 9447781
2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
CID 4793376
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 6388830
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6218877
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 74766269
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4849580
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4882547
2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 71902885
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
2-(3,3-dimethyl-2-oxobutylidene)-5-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4786093

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (CID 2700331) is (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C\c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is OKPOSUHJYPLGAV-SDGJLLIDSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-16(2,3)13(20)8-14-18-15(21)12(24-14)7-9-4-5-10(17)11(6-9)19(22)23/h4-8H,1-3H3,(H,18,21)/b12-7+,14-8-.
What are the key properties of (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 366.83 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2700331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).