3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C22H17ClN2O4S2 — CID 22048171

IUPAC3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(=O)C4)cc1
InChIInChI=1S/C22H17ClN2O4S2/c1-29-13-5-2-11(3-6-13)18-19-14-7-4-12(26)8-16(14)31-21(19)24-15(20(18)23)9-25-17(27)10-30-22(25)28/h2-3,5-6H,4,7-10H2,1H3
InChIKeyBKWLHPCWIGBTSA-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.88
Rot. Bonds4

About 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione

3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 22048171) has the molecular formula C22H17ClN2O4S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID22048171
Molecular FormulaC22H17ClN2O4S2
Molecular Weight472.98 g/mol
Exact Mass472.03
IUPAC Name3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(=O)C4)cc1
InChIInChI=1S/C22H17ClN2O4S2/c1-29-13-5-2-11(3-6-13)18-19-14-7-4-12(26)8-16(14)31-21(19)24-15(20(18)23)9-25-17(27)10-30-22(25)28/h2-3,5-6H,4,7-10H2,1H3
InChIKeyBKWLHPCWIGBTSA-UHFFFAOYSA-N
XLogP4.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 22048171) is 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCC(=O)C4)cc1.
What is the InChIKey of 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BKWLHPCWIGBTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S2/c1-29-13-5-2-11(3-6-13)18-19-14-7-4-12(26)8-16(14)31-21(19)24-15(20(18)23)9-25-17(27)10-30-22(25)28/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 472.98 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(4-methoxyphenyl)-7-oxo-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22048171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).