(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C16H11ClN2O7S2 — CID 98337574

IUPAC(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C16H11ClN2O7S2/c17-9(5-8-1-3-10(4-2-8)19(25)26)6-12-14(22)18(16(27)28-12)11(15(23)24)7-13(20)21/h1-6,11H,7H2,(H,20,21)(H,23,24)/b9-5-,12-6+/t11-/m0/s1
InChIKeyKPFAYZOKNVQHFR-KFTUFQOYSA-N
MW442.86 g/mol
LogP2.85
Rot. Bonds7

About (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 98337574) has the molecular formula C16H11ClN2O7S2 and a molecular weight of 442.86 g/mol. Its IUPAC name is (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID98337574
Molecular FormulaC16H11ClN2O7S2
Molecular Weight442.86 g/mol
Exact Mass441.97
IUPAC Name(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S
InChIInChI=1S/C16H11ClN2O7S2/c17-9(5-8-1-3-10(4-2-8)19(25)26)6-12-14(22)18(16(27)28-12)11(15(23)24)7-13(20)21/h1-6,11H,7H2,(H,20,21)(H,23,24)/b9-5-,12-6+/t11-/m0/s1
InChIKeyKPFAYZOKNVQHFR-KFTUFQOYSA-N
XLogP2.85
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 2829687
(2R)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 98456585
2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5347087
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
3-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 4151668
2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 6004342
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841570
2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 5344144
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2248388
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 1247974
(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 98337574) is (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\C(Cl)=C\c2ccc([N+](=O)[O-])cc2)SC1=S.
What is the InChIKey of (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is KPFAYZOKNVQHFR-KFTUFQOYSA-N. The full InChI is InChI=1S/C16H11ClN2O7S2/c17-9(5-8-1-3-10(4-2-8)19(25)26)6-12-14(22)18(16(27)28-12)11(15(23)24)7-13(20)21/h1-6,11H,7H2,(H,20,21)(H,23,24)/b9-5-,12-6+/t11-/m0/s1.
What are the key properties of (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
(2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 442.86 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5E)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 98337574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).