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

C19H28ClNO5S2 — CID 126685103

IUPACethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(SCCC2[C@H](Cl)C[C@@H](OC3CCCCO3)[C@@H]2CO)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-YVLDQAHJSA-N
MW450.02 g/mol
LogP3.95
Rot. Bonds9

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

ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 126685103) has the molecular formula C19H28ClNO5S2 and a molecular weight of 450.02 g/mol. Its IUPAC name is ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID126685103
Molecular FormulaC19H28ClNO5S2
Molecular Weight450.02 g/mol
Exact Mass449.11
IUPAC Nameethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(SCCC2[C@H](Cl)C[C@@H](OC3CCCCO3)[C@@H]2CO)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-YVLDQAHJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 126685103) is ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(SCCC2[C@H](Cl)C[C@@H](OC3CCCCO3)[C@@H]2CO)n1.
What is the InChIKey of ethyl 2-[2-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PBIMYVYKCXGHQB-YVLDQAHJSA-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-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-[(2S,3R,5R)-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-[(2S,3R,5R)-5-chloro-2-(hydroxymethyl)-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126685103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).