(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide

C27H24FN3O2S — CID 71215462

IUPAC(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC[C@@]2(CC3)NS(=O)(=O)c3ccccc32)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2S/c1-31-25(19-8-10-22(28)11-9-19)17-24(29-31)21-7-6-18-12-14-27(15-13-20(18)16-21)23-4-2-3-5-26(23)34(32,33)30-27/h2-11,16-17,30H,12-15H2,1H3/t27-/m1/s1
InChIKeyXYBCIYIGCBMBMC-HHHXNRCGSA-N
MW473.57 g/mol
LogP4.96
Rot. Bonds2

About (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide

(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide (PubChem CID 71215462) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide
PubChem CID71215462
Molecular FormulaC27H24FN3O2S
Molecular Weight473.57 g/mol
Exact Mass473.16
IUPAC Name(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide
SMILESCn1nc(-c2ccc3c(c2)CC[C@@]2(CC3)NS(=O)(=O)c3ccccc32)cc1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O2S/c1-31-25(19-8-10-22(28)11-9-19)17-24(29-31)21-7-6-18-12-14-27(15-13-20(18)16-21)23-4-2-3-5-26(23)34(32,33)30-27/h2-11,16-17,30H,12-15H2,1H3/t27-/m1/s1
InChIKeyXYBCIYIGCBMBMC-HHHXNRCGSA-N
XLogP4.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide?
The IUPAC name of (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide (CID 71215462) is (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide.
What is the SMILES notation for (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide?
The canonical SMILES for (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide is Cn1nc(-c2ccc3c(c2)CC[C@@]2(CC3)NS(=O)(=O)c3ccccc32)cc1-c1ccc(F)cc1.
What is the InChIKey of (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide?
The InChIKey is XYBCIYIGCBMBMC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c1-31-25(19-8-10-22(28)11-9-19)17-24(29-31)21-7-6-18-12-14-27(15-13-20(18)16-21)23-4-2-3-5-26(23)34(32,33)30-27/h2-11,16-17,30H,12-15H2,1H3/t27-/m1/s1.
What are the key properties of (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide?
(3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide has a molecular weight of 473.57 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3'-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]spiro[2H-1,2-benzothiazole-3,7'-5,6,8,9-tetrahydrobenzo[7]annulene] 1,1-dioxide is sourced from PubChem (CID 71215462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).