[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid

C18H21N3O6S2 — CID 89097896

IUPAC[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
SMILESCOc1c(C(=O)c2cnn(C)c2OC(=O)S)ccc(O)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21N3O6S2/c1-21-17(27-18(24)28)12(10-19-21)15(23)11-6-7-13(22)14(16(11)26-2)20-29(25)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3,(H,24,28)
InChIKeyVOAGKLFRDDRRSC-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.08
Rot. Bonds5

About [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid

[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid (PubChem CID 89097896) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid.

Molecular Properties

Compound Name[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
PubChem CID89097896
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid
SMILESCOc1c(C(=O)c2cnn(C)c2OC(=O)S)ccc(O)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H21N3O6S2/c1-21-17(27-18(24)28)12(10-19-21)15(23)11-6-7-13(22)14(16(11)26-2)20-29(25)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3,(H,24,28)
InChIKeyVOAGKLFRDDRRSC-UHFFFAOYSA-N
XLogP3.08
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid?
The IUPAC name of [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid (CID 89097896) is [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid.
What is the SMILES notation for [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid?
The canonical SMILES for [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid is COc1c(C(=O)c2cnn(C)c2OC(=O)S)ccc(O)c1N=S1(=O)CCCCC1.
What is the InChIKey of [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid?
The InChIKey is VOAGKLFRDDRRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c1-21-17(27-18(24)28)12(10-19-21)15(23)11-6-7-13(22)14(16(11)26-2)20-29(25)8-4-3-5-9-29/h6-7,10,22H,3-5,8-9H2,1-2H3,(H,24,28).
What are the key properties of [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid?
[4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid has a molecular weight of 439.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-2-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxymethanethioic S-acid is sourced from PubChem (CID 89097896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).