2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C16H12ClN3O3S2 — CID 71574429

IUPAC2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H12ClN3O3S2/c1-9-11(14(17)20(18-9)10-5-3-2-4-6-10)7-12-15(23)19(8-13(21)22)16(24)25-12/h2-7H,8H2,1H3,(H,21,22)/b12-7-
InChIKeyLQJPBLJBBPOUBO-GHXNOFRVSA-N
MW393.88 g/mol
LogP3.12
Rot. Bonds4

About 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 71574429) has the molecular formula C16H12ClN3O3S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID71574429
Molecular FormulaC16H12ClN3O3S2
Molecular Weight393.88 g/mol
Exact Mass393.00
IUPAC Name2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIInChI=1S/C16H12ClN3O3S2/c1-9-11(14(17)20(18-9)10-5-3-2-4-6-10)7-12-15(23)19(8-13(21)22)16(24)25-12/h2-7H,8H2,1H3,(H,21,22)/b12-7-
InChIKeyLQJPBLJBBPOUBO-GHXNOFRVSA-N
XLogP3.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 71574429) is 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LQJPBLJBBPOUBO-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H12ClN3O3S2/c1-9-11(14(17)20(18-9)10-5-3-2-4-6-10)7-12-15(23)19(8-13(21)22)16(24)25-12/h2-7H,8H2,1H3,(H,21,22)/b12-7-.
What are the key properties of 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 393.88 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 71574429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).