2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C21H18N4O5S2 — CID 135937993

IUPAC2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O5S2/c1-13-6-8-15(9-7-13)32(29,30)25-12-14(16-4-2-3-5-17(16)25)11-22-24-21-23-20(28)18(31-21)10-19(26)27/h2-9,11-12,18H,10H2,1H3,(H,26,27)(H,23,24,28)/b22-11-/t18-/m1/s1
InChIKeyFKQARQRLYBWHHQ-DSDJNCIMSA-N
MW470.53 g/mol
LogP2.58
Rot. Bonds6

About 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135937993) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135937993
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Name2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)c3ccccc32)cc1
InChIInChI=1S/C21H18N4O5S2/c1-13-6-8-15(9-7-13)32(29,30)25-12-14(16-4-2-3-5-17(16)25)11-22-24-21-23-20(28)18(31-21)10-19(26)27/h2-9,11-12,18H,10H2,1H3,(H,26,27)(H,23,24,28)/b22-11-/t18-/m1/s1
InChIKeyFKQARQRLYBWHHQ-DSDJNCIMSA-N
XLogP2.58
TPSA130.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z,5R)-2-[(Z)-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136845386
2-[2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135527920
2-[2-[[2-(benzenesulfonyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620734
2-[2-[[2-(2-methylphenyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620541
2-[2-[(2-chloro-4-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168619906
2-[2-[(E)-[3-ethoxy-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 172923083
2-[2-[[5-methyl-2-(trifluoromethyl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168620898
2-[(2Z,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135705138
2-[(2E)-2-[[3-(4-methylbenzoyl)oxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135786923
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168600679
2-[2-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621727
2-[(2Z,5S)-2-[(Z)-[3-ethoxy-5-iodo-4-(4-methylphenyl)sulfonyloxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136829451

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135937993) is 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(S(=O)(=O)n2cc(/C=N\N=C3\NC(=O)[C@@H](CC(=O)O)S3)c3ccccc32)cc1.
What is the InChIKey of 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FKQARQRLYBWHHQ-DSDJNCIMSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-13-6-8-15(9-7-13)32(29,30)25-12-14(16-4-2-3-5-17(16)25)11-22-24-21-23-20(28)18(31-21)10-19(26)27/h2-9,11-12,18H,10H2,1H3,(H,26,27)(H,23,24,28)/b22-11-/t18-/m1/s1.
What are the key properties of 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 470.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5R)-2-[(Z)-[1-(4-methylphenyl)sulfonylindol-3-yl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135937993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).