2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H26N2O4S2 — CID 10253641

IUPAC2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2Cc3ccccc3C2)n1
InChIInChI=1S/C23H26N2O4S2/c26-19(13-15-11-16-3-1-2-4-17(16)12-15)7-5-18-6-8-21(27)25(18)9-10-30-23-24-20(14-31-23)22(28)29/h1-5,7,14-15,18-19,26H,6,8-13H2,(H,28,29)/b7-5+/t18-,19+/m0/s1
InChIKeyJMSWIQRPEZZUEY-VUTZTEFLSA-N
MW458.61 g/mol
LogP3.65
Rot. Bonds9

About 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 10253641) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID10253641
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Name2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2Cc3ccccc3C2)n1
InChIInChI=1S/C23H26N2O4S2/c26-19(13-15-11-16-3-1-2-4-17(16)12-15)7-5-18-6-8-21(27)25(18)9-10-30-23-24-20(14-31-23)22(28)29/h1-5,7,14-15,18-19,26H,6,8-13H2,(H,28,29)/b7-5+/t18-,19+/m0/s1
InChIKeyJMSWIQRPEZZUEY-VUTZTEFLSA-N
XLogP3.65
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 10253641) is 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)CC2Cc3ccccc3C2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JMSWIQRPEZZUEY-VUTZTEFLSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c26-19(13-15-11-16-3-1-2-4-17(16)12-15)7-5-18-6-8-21(27)25(18)9-10-30-23-24-20(14-31-23)22(28)29/h1-5,7,14-15,18-19,26H,6,8-13H2,(H,28,29)/b7-5+/t18-,19+/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 458.61 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E,3S)-4-(2,3-dihydro-1H-inden-2-yl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10253641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).