ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C19H28ClNO5S2 — CID 68771568

IUPACethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(SCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2Cl)n1
InChIInChI=1S/C19H28ClNO5S2/c1-2-24-18(23)15-11-28-19(21-15)27-8-6-12-13(10-22)16(9-14(12)20)26-17-5-3-4-7-25-17/h11-14,16-17,22H,2-10H2,1H3/t12-,13-,14+,16-,17?/m1/s1
InChIKeyPBIMYVYKCXGHQB-ICLMQEEASA-N
MW450.02 g/mol
LogP3.95
Rot. Bonds9

About ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 68771568) has the molecular formula C19H28ClNO5S2 and a molecular weight of 450.02 g/mol. Its IUPAC name is ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID68771568
Molecular FormulaC19H28ClNO5S2
Molecular Weight450.02 g/mol
Exact Mass449.11
IUPAC Nameethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(SCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2Cl)n1
InChIInChI=1S/C19H28ClNO5S2/c1-2-24-18(23)15-11-28-19(21-15)27-8-6-12-13(10-22)16(9-14(12)20)26-17-5-3-4-7-25-17/h11-14,16-17,22H,2-10H2,1H3/t12-,13-,14+,16-,17?/m1/s1
InChIKeyPBIMYVYKCXGHQB-ICLMQEEASA-N
XLogP3.95
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.02
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 68771568) is ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(SCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2Cl)n1.
What is the InChIKey of ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PBIMYVYKCXGHQB-ICLMQEEASA-N. The full InChI is InChI=1S/C19H28ClNO5S2/c1-2-24-18(23)15-11-28-19(21-15)27-8-6-12-13(10-22)16(9-14(12)20)26-17-5-3-4-7-25-17/h11-14,16-17,22H,2-10H2,1H3/t12-,13-,14+,16-,17?/m1/s1.
What are the key properties of ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 450.02 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1R,2S,3R,5S)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 68771568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).