6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione

C25H25ClN2O4S2 — CID 90864999

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,21H,2-3,5-6,10-11,14H2,1H3
InChIKeyPWWPBHGRZHVJNQ-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.89
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione (PubChem CID 90864999) has the molecular formula C25H25ClN2O4S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione
PubChem CID90864999
Molecular FormulaC25H25ClN2O4S2
Molecular Weight517.07 g/mol
Exact Mass516.09
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl
InChIInChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,21H,2-3,5-6,10-11,14H2,1H3
InChIKeyPWWPBHGRZHVJNQ-UHFFFAOYSA-N
XLogP5.89
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione (CID 90864999) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4cccnc4s3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione?
The InChIKey is PWWPBHGRZHVJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S2/c1-31-20-9-8-15(13-17(20)26)10-11-25(16-5-2-3-6-16)14-19(29)21(23(30)32-25)33-24-28-18-7-4-12-27-22(18)34-24/h4,7-9,12-13,16,21H,2-3,5-6,10-11,14H2,1H3.
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione has a molecular weight of 517.07 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-([1,3]thiazolo[5,4-b]pyridin-2-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 90864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).