3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione

C21H17ClN2O3S3 — CID 139899576

About 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione

3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139899576) has the molecular formula C21H17ClN2O3S3 and a molecular weight of 477.03 g/mol. Its IUPAC name is 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 139899576
• Molecular Formula: C21H17ClN2O3S3
• Molecular Weight: 477.03 g/mol
• Exact Mass: 476.01
• IUPAC Name: 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCSC4)cc1
• InChI: InChI=1S/C21H17ClN2O3S3/c1-27-12-4-2-11(3-5-12)17-18-13-6-7-28-9-15(13)30-20(18)23-14(19(17)22)8-24-16(25)10-29-21(24)26/h2-5H,6-10H2,1H3
• InChIKey: WSXCYYHMGYIZIW-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.03
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 139899576) is 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCSC4)cc1.

What is the InChIKey of 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is WSXCYYHMGYIZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S3/c1-27-12-4-2-11(3-5-12)17-18-13-6-7-28-9-15(13)30-20(18)23-14(19(17)22)8-24-16(25)10-29-21(24)26/h2-5H,6-10H2,1H3.

What are the key properties of 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione?

3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 477.03 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139899576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).