2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

C16H15N3O5S — CID 661310

IUPAC2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1c(N2C(=O)SC(CC(=O)O)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)
InChIKeyYRCKDKJENWKOHS-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.53
Rot. Bonds4

About 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid

2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 661310) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID661310
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1c(N2C(=O)SC(CC(=O)O)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21)
InChIKeyYRCKDKJENWKOHS-UHFFFAOYSA-N
XLogP1.53
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (CID 661310) is 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is Cc1c(N2C(=O)SC(CC(=O)O)C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is YRCKDKJENWKOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-13(18-14(22)11(8-12(20)21)25-16(18)24)15(23)19(17(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 361.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 661310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).