(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C29H26FN3O2S — CID 71049076

IUPAC(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC2CC[C@@H](C3)[C@@]23NS(=O)(=O)c2ccccc23)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H26FN3O2S/c1-33-27(18-8-12-24(30)13-9-18)17-26(31-33)20-7-6-19-15-22-10-11-23(16-21(19)14-20)29(22)25-4-2-3-5-28(25)36(34,35)32-29/h2-9,12-14,17,22-23,32H,10-11,15-16H2,1H3/t22-,23?,29+/m0/s1
InChIKeyRNCQBGHJDSZOLZ-WMJMFMEVSA-N
MW499.61 g/mol
LogP5.21
Rot. Bonds2

About (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 71049076) has the molecular formula C29H26FN3O2S and a molecular weight of 499.61 g/mol. Its IUPAC name is (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID71049076
Molecular FormulaC29H26FN3O2S
Molecular Weight499.61 g/mol
Exact Mass499.17
IUPAC Name(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC2CC[C@@H](C3)[C@@]23NS(=O)(=O)c2ccccc23)cc1-c1ccc(F)cc1
InChIInChI=1S/C29H26FN3O2S/c1-33-27(18-8-12-24(30)13-9-18)17-26(31-33)20-7-6-19-15-22-10-11-23(16-21(19)14-20)29(22)25-4-2-3-5-28(25)36(34,35)32-29/h2-9,12-14,17,22-23,32H,10-11,15-16H2,1H3/t22-,23?,29+/m0/s1
InChIKeyRNCQBGHJDSZOLZ-WMJMFMEVSA-N
XLogP5.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-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 (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 71049076) is (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is Cn1nc(-c2ccc3c(c2)CC2CC[C@@H](C3)[C@@]23NS(=O)(=O)c2ccccc23)cc1-c1ccc(F)cc1.
What is the InChIKey of (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is RNCQBGHJDSZOLZ-WMJMFMEVSA-N. The full InChI is InChI=1S/C29H26FN3O2S/c1-33-27(18-8-12-24(30)13-9-18)17-26(31-33)20-7-6-19-15-22-10-11-23(16-21(19)14-20)29(22)25-4-2-3-5-28(25)36(34,35)32-29/h2-9,12-14,17,22-23,32H,10-11,15-16H2,1H3/t22-,23?,29+/m0/s1.
What are the key properties of (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 499.61 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10'S)-5'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 71049076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).