2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C19H15ClN4O5S2 — CID 168622225

IUPAC2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C19H15ClN4O5S2/c20-13-3-1-11(2-4-13)10-30-15-6-5-14(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27)
InChIKeyAOWIXLVGRCHVHO-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.94
Rot. Bonds8

About 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168622225) has the molecular formula C19H15ClN4O5S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID168622225
Molecular FormulaC19H15ClN4O5S2
Molecular Weight478.94 g/mol
Exact Mass478.02
IUPAC Name2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESO=C(O)CC1SC(=NN=Cc2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C19H15ClN4O5S2/c20-13-3-1-11(2-4-13)10-30-15-6-5-14(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27)
InChIKeyAOWIXLVGRCHVHO-UHFFFAOYSA-N
XLogP3.94
TPSA134.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168622225) is 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)NC1=O.
What is the InChIKey of 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is AOWIXLVGRCHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S2/c20-13-3-1-11(2-4-13)10-30-15-6-5-14(24(28)29)7-12(15)9-21-23-19-22-18(27)16(31-19)8-17(25)26/h1-7,9,16H,8,10H2,(H,25,26)(H,22,23,27).
What are the key properties of 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 478.94 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-chlorophenyl)methylsulfanyl]-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168622225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).