3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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

C21H17ClN2O4S3 — CID 10141358

IUPAC3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C21H17ClN2O4S3/c1-28-12-4-2-11(3-5-12)17-18-13-6-7-31(27)10-15(13)30-20(18)23-14(19(17)22)8-24-16(25)9-29-21(24)26/h2-5H,6-10H2,1H3
InChIKeyWHXHULVRSMDSHI-UHFFFAOYSA-N
MW493.03 g/mol
LogP4.63
Rot. Bonds4

About 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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-oxo-5lambda4,8-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 10141358) has the molecular formula C21H17ClN2O4S3 and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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 Name3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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 CID10141358
Molecular FormulaC21H17ClN2O4S3
Molecular Weight493.03 g/mol
Exact Mass492.00
IUPAC Name3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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
SMILESCOc1ccc(-c2c(Cl)c(CN3C(=O)CSC3=O)nc3sc4c(c23)CCS(=O)C4)cc1
InChIInChI=1S/C21H17ClN2O4S3/c1-28-12-4-2-11(3-5-12)17-18-13-6-7-31(27)10-15(13)30-20(18)23-14(19(17)22)8-24-16(25)9-29-21(24)26/h2-5H,6-10H2,1H3
InChIKeyWHXHULVRSMDSHI-UHFFFAOYSA-N
XLogP4.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.03
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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-oxo-5lambda4,8-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 10141358) is 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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-oxo-5lambda4,8-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-oxo-5lambda4,8-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)CCS(=O)C4)cc1.
What is the InChIKey of 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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 WHXHULVRSMDSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S3/c1-28-12-4-2-11(3-5-12)17-18-13-6-7-31(27)10-15(13)30-20(18)23-14(19(17)22)8-24-16(25)9-29-21(24)26/h2-5H,6-10H2,1H3.
What are the key properties of 3-[[12-chloro-13-(4-methoxyphenyl)-5-oxo-5lambda4,8-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-oxo-5lambda4,8-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 493.03 g/mol, XLogP of 4.63, 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-oxo-5lambda4,8-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 10141358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).