[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate

C32H35ClF2N2O6S — CID 73388510

About [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate

[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate (PubChem CID 73388510) has the molecular formula C32H35ClF2N2O6S and a molecular weight of 649.16 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate
• PubChem CID: 73388510
• Molecular Formula: C32H35ClF2N2O6S
• Molecular Weight: 649.16 g/mol
• Exact Mass: 648.19
• IUPAC Name: [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)COC(=O)C4NCCS4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C32H35ClF2N2O6S/c1-29-8-7-20(38)12-23(29)24(34)13-22-21-11-17-15-37(19-5-3-18(33)4-6-19)43-32(17,30(21,2)14-25(39)31(22,29)35)26(40)16-42-28(41)27-36-9-10-44-27/h3-8,12,17,21-22,24-25,27,36,39H,9-11,13-16H2,1-2H3/t17-,21-,22-,24-,25-,27?,29-,30-,31-,32-/m0/s1
• InChIKey: UIEDKZSJOPJIGV-NJHDEYASSA-N
• XLogP: 4.15
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.16
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate?

The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate (CID 73388510) is [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)COC(=O)C4NCCS4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate?

The InChIKey is UIEDKZSJOPJIGV-NJHDEYASSA-N. The full InChI is InChI=1S/C32H35ClF2N2O6S/c1-29-8-7-20(38)12-23(29)24(34)13-22-21-11-17-15-37(19-5-3-18(33)4-6-19)43-32(17,30(21,2)14-25(39)31(22,29)35)26(40)16-42-28(41)27-36-9-10-44-27/h3-8,12,17,21-22,24-25,27,36,39H,9-11,13-16H2,1-2H3/t17-,21-,22-,24-,25-,27?,29-,30-,31-,32-/m0/s1.

What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate?

[2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate has a molecular weight of 649.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 73388510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).