(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one

C26H23N3O4S — CID 1190743

IUPAC(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C26H23N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-5,7-9,11,13,15,19,25H,6,10,12,14,16H2/t19-,25+/m0/s1
InChIKeyXWOAKFYVXMTWJJ-UQBPGWFLSA-N
MW473.55 g/mol
LogP4.40
Rot. Bonds5

About (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one

(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one (PubChem CID 1190743) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one
PubChem CID1190743
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C26H23N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-5,7-9,11,13,15,19,25H,6,10,12,14,16H2/t19-,25+/m0/s1
InChIKeyXWOAKFYVXMTWJJ-UQBPGWFLSA-N
XLogP4.40
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one (CID 1190743) is (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one is O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@@H]1CCCO1.
What is the InChIKey of (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is XWOAKFYVXMTWJJ-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-23-16-34-25(28(23)14-19-10-6-12-32-19)21-15-29(18-8-2-1-3-9-18)27-24(21)20-13-17-7-4-5-11-22(17)33-26(20)31/h1-5,7-9,11,13,15,19,25H,6,10,12,14,16H2/t19-,25+/m0/s1.
What are the key properties of (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one?
(2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 473.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1190743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).