[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C16H14Cl2N2O6S — CID 126216258

IUPAC[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O
InChIInChI=1S/C16H14Cl2N2O6S/c1-3-8(2)26-14(21)7-19-15(22)13(27-16(19)23)5-9-4-12(20(24)25)11(18)6-10(9)17/h4-6,8H,3,7H2,1-2H3/b13-5-/t8-/m0/s1
InChIKeyDGCCWONIZNMJCA-ZGJMHTSCSA-N
MW433.27 g/mol
LogP4.28
Rot. Bonds6

About [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126216258) has the molecular formula C16H14Cl2N2O6S and a molecular weight of 433.27 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126216258
Molecular FormulaC16H14Cl2N2O6S
Molecular Weight433.27 g/mol
Exact Mass431.99
IUPAC Name[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O
InChIInChI=1S/C16H14Cl2N2O6S/c1-3-8(2)26-14(21)7-19-15(22)13(27-16(19)23)5-9-4-12(20(24)25)11(18)6-10(9)17/h4-6,8H,3,7H2,1-2H3/b13-5-/t8-/m0/s1
InChIKeyDGCCWONIZNMJCA-ZGJMHTSCSA-N
XLogP4.28
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126361803
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226337
ethyl 2-chloro-5-[[2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126204309
[(2R)-butan-2-yl] 2-[(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126204283
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126205845
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126350254
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126218070
(5E)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873200
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126225797
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126219998
[(2R)-butan-2-yl] 2-[(5E)-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126213797

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126216258) is [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O.
What is the InChIKey of [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is DGCCWONIZNMJCA-ZGJMHTSCSA-N. The full InChI is InChI=1S/C16H14Cl2N2O6S/c1-3-8(2)26-14(21)7-19-15(22)13(27-16(19)23)5-9-4-12(20(24)25)11(18)6-10(9)17/h4-6,8H,3,7H2,1-2H3/b13-5-/t8-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
[(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 433.27 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[(5Z)-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126216258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).