5'-[5-(4-methoxyphenyl)-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

C26H26F3N3O3S2 — CID 23571214

IUPAC5'-[5-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)cc1
InChIInChI=1S/C26H26F3N3O3S2/c1-35-22-8-4-16(5-9-22)23-13-30-24(36-23)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)14-32(15-26(27,28)29)37(33,34)31-25/h2-5,8-10,13,20-21,31H,6-7,11-12,14-15H2,1H3
InChIKeyGNDDCBRIJOQIOE-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.06
Rot. Bonds4

About 5'-[5-(4-methoxyphenyl)-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

5'-[5-(4-methoxyphenyl)-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 23571214) has the molecular formula C26H26F3N3O3S2 and a molecular weight of 549.64 g/mol. Its IUPAC name is 5'-[5-(4-methoxyphenyl)-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 Name5'-[5-(4-methoxyphenyl)-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 CID23571214
Molecular FormulaC26H26F3N3O3S2
Molecular Weight549.64 g/mol
Exact Mass549.14
IUPAC Name5'-[5-(4-methoxyphenyl)-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
SMILESCOc1ccc(-c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)cc1
InChIInChI=1S/C26H26F3N3O3S2/c1-35-22-8-4-16(5-9-22)23-13-30-24(36-23)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)14-32(15-26(27,28)29)37(33,34)31-25/h2-5,8-10,13,20-21,31H,6-7,11-12,14-15H2,1H3
InChIKeyGNDDCBRIJOQIOE-UHFFFAOYSA-N
XLogP5.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5'-[5-(4-methoxyphenyl)-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 5'-[5-(4-methoxyphenyl)-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 5'-[5-(4-methoxyphenyl)-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 23571214) is 5'-[5-(4-methoxyphenyl)-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 5'-[5-(4-methoxyphenyl)-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 5'-[5-(4-methoxyphenyl)-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 COc1ccc(-c2cnc(-c3ccc4c(c3)CC3CCC(C4)C34CN(CC(F)(F)F)S(=O)(=O)N4)s2)cc1.
What is the InChIKey of 5'-[5-(4-methoxyphenyl)-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 GNDDCBRIJOQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S2/c1-35-22-8-4-16(5-9-22)23-13-30-24(36-23)18-3-2-17-11-20-6-7-21(12-19(17)10-18)25(20)14-32(15-26(27,28)29)37(33,34)31-25/h2-5,8-10,13,20-21,31H,6-7,11-12,14-15H2,1H3.
What are the key properties of 5'-[5-(4-methoxyphenyl)-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?
5'-[5-(4-methoxyphenyl)-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 549.64 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[5-(4-methoxyphenyl)-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 23571214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).