2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H28FN3O4S3 — CID 177045240

IUPAC2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-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)CCCCCSc2ncccc2F)n1
InChIInChI=1S/C23H28FN3O4S3/c24-18-6-4-11-25-21(18)32-13-3-1-2-5-17(28)9-7-16-8-10-20(29)27(16)12-14-33-23-26-19(15-34-23)22(30)31/h4,6-7,9,11,15-17,28H,1-3,5,8,10,12-14H2,(H,30,31)/b9-7+/t16-,17-/m0/s1
InChIKeyDEUNXNHYLJQTBE-NNTYKDFWSA-N
MW525.69 g/mol
LogP4.73
Rot. Bonds14

About 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 177045240) has the molecular formula C23H28FN3O4S3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID177045240
Molecular FormulaC23H28FN3O4S3
Molecular Weight525.69 g/mol
Exact Mass525.12
IUPAC Name2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-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)CCCCCSc2ncccc2F)n1
InChIInChI=1S/C23H28FN3O4S3/c24-18-6-4-11-25-21(18)32-13-3-1-2-5-17(28)9-7-16-8-10-20(29)27(16)12-14-33-23-26-19(15-34-23)22(30)31/h4,6-7,9,11,15-17,28H,1-3,5,8,10,12-14H2,(H,30,31)/b9-7+/t16-,17-/m0/s1
InChIKeyDEUNXNHYLJQTBE-NNTYKDFWSA-N
XLogP4.73
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 177045240) is 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-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)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-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)CCCCCSc2ncccc2F)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DEUNXNHYLJQTBE-NNTYKDFWSA-N. The full InChI is InChI=1S/C23H28FN3O4S3/c24-18-6-4-11-25-21(18)32-13-3-1-2-5-17(28)9-7-16-8-10-20(29)27(16)12-14-33-23-26-19(15-34-23)22(30)31/h4,6-7,9,11,15-17,28H,1-3,5,8,10,12-14H2,(H,30,31)/b9-7+/t16-,17-/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 525.69 g/mol, XLogP of 4.73, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E,3S)-8-[(3-fluoro-2-pyridinyl)sulfanyl]-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 177045240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).