(9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 78579099) has the molecular formula C26H17Cl2F3N2O3S2 and a molecular weight of 597.47 g/mol. Its IUPAC name is (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name	(9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID	78579099
Molecular Formula	C26H17Cl2F3N2O3S2
Molecular Weight	597.47 g/mol
Exact Mass	596.00
IUPAC Name	(9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	O=C1C2C3CC(C2C(=O)N1c1ccccc1C(F)(F)F)C1C(c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2SC31
InChI	InChI=1S/C26H17Cl2F3N2O3S2/c27-13-6-3-4-9(19(13)28)15-16-10-8-11(20(16)37-22-21(15)38-25(36)32-22)18-17(10)23(34)33(24(18)35)14-7-2-1-5-12(14)26(29,30)31/h1-7,10-11,15-18,20H,8H2,(H,32,36)
InChIKey	QTVDTNWZECIEFI-UHFFFAOYSA-N
XLogP	6.44
TPSA	70.24 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78579099) is (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1C2C3CC(C2C(=O)N1c1ccccc1C(F)(F)F)C1C(c2cccc(Cl)c2Cl)c2sc(=O)[nH]c2SC31.

What is the InChIKey of (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is QTVDTNWZECIEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2F3N2O3S2/c27-13-6-3-4-9(19(13)28)15-16-10-8-11(20(16)37-22-21(15)38-25(36)32-22)18-17(10)23(34)33(24(18)35)14-7-2-1-5-12(14)26(29,30)31/h1-7,10-11,15-18,20H,8H2,(H,32,36).

What are the key properties of (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 597.47 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(2,3-dichlorophenyl)-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 78579099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).