methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate

C23H24N4O12S — CID 101072225

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](N2C(=O)CS/C2=N/N=C\c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H24N4O12S/c1-11(28)36-17-18(37-12(2)29)20(22(32)35-4)39-21(19(17)38-13(3)30)26-16(31)10-40-23(26)25-24-9-14-5-7-15(8-6-14)27(33)34/h5-9,17-21H,10H2,1-4H3/b24-9-,25-23+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyXNKSKDIKISAEEA-ABKJIZCASA-N
MW580.53 g/mol
LogP0.55
Rot. Bonds8

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate (PubChem CID 101072225) has the molecular formula C23H24N4O12S and a molecular weight of 580.53 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate
PubChem CID101072225
Molecular FormulaC23H24N4O12S
Molecular Weight580.53 g/mol
Exact Mass580.11
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](N2C(=O)CS/C2=N/N=C\c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H24N4O12S/c1-11(28)36-17-18(37-12(2)29)20(22(32)35-4)39-21(19(17)38-13(3)30)26-16(31)10-40-23(26)25-24-9-14-5-7-15(8-6-14)27(33)34/h5-9,17-21H,10H2,1-4H3/b24-9-,25-23+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyXNKSKDIKISAEEA-ABKJIZCASA-N
XLogP0.55
TPSA202.60 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate with MolForge

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Related Compounds

3-tert-butyl-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 4176872
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
3-[(4-ethoxyphenyl)methyl]-2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 1420863
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
CID 125028808
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-nitrophenoxy)oxane-2-carboxylate
CID 11102791
2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 2888126
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
CID 11225461
4-nitro-2-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxybenzoic acid
CID 164586451
2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137184938
2-acetyl-3-[(4-nitrophenyl)methylidenehydrazinylidene]inden-1-one
CID 2884314
2-[2-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172983981

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate (CID 101072225) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](N2C(=O)CS/C2=N/N=C\c2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate?
The InChIKey is XNKSKDIKISAEEA-ABKJIZCASA-N. The full InChI is InChI=1S/C23H24N4O12S/c1-11(28)36-17-18(37-12(2)29)20(22(32)35-4)39-21(19(17)38-13(3)30)26-16(31)10-40-23(26)25-24-9-14-5-7-15(8-6-14)27(33)34/h5-9,17-21H,10H2,1-4H3/b24-9-,25-23+/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate has a molecular weight of 580.53 g/mol, XLogP of 0.55, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-3-yl]oxane-2-carboxylate is sourced from PubChem (CID 101072225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).