(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C25H23ClF3N3O2S2 — CID 23571087

IUPAC(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccccc4Cl)s3)cc2C1
InChIInChI=1S/C25H23ClF3N3O2S2/c26-21-4-2-1-3-20(21)22-12-30-23(35-22)16-6-5-15-10-18-7-8-19(11-17(15)9-16)24(18)13-32(14-25(27,28)29)36(33,34)31-24/h1-6,9,12,18-19,31H,7-8,10-11,13-14H2/t18-,19+,24+/m0/s1
InChIKeyQLXNEGZQLCEFIO-XLNZFTOWSA-N
MW554.06 g/mol
LogP5.71
Rot. Bonds3

About (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 23571087) has the molecular formula C25H23ClF3N3O2S2 and a molecular weight of 554.06 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID23571087
Molecular FormulaC25H23ClF3N3O2S2
Molecular Weight554.06 g/mol
Exact Mass553.09
IUPAC Name(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccccc4Cl)s3)cc2C1
InChIInChI=1S/C25H23ClF3N3O2S2/c26-21-4-2-1-3-20(21)22-12-30-23(35-22)16-6-5-15-10-18-7-8-19(11-17(15)9-16)24(18)13-32(14-25(27,28)29)36(33,34)31-24/h1-6,9,12,18-19,31H,7-8,10-11,13-14H2/t18-,19+,24+/m0/s1
InChIKeyQLXNEGZQLCEFIO-XLNZFTOWSA-N
XLogP5.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 23571087) is (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(-c4ccccc4Cl)s3)cc2C1.
What is the InChIKey of (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is QLXNEGZQLCEFIO-XLNZFTOWSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2S2/c26-21-4-2-1-3-20(21)22-12-30-23(35-22)16-6-5-15-10-18-7-8-19(11-17(15)9-16)24(18)13-32(14-25(27,28)29)36(33,34)31-24/h1-6,9,12,18-19,31H,7-8,10-11,13-14H2/t18-,19+,24+/m0/s1.
What are the key properties of (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 554.06 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-5'-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 23571087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).