N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide

C42H39F3N8O2S3 — CID 66915169

IUPACN,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide
SMILESCc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NN(c3cccc(-c4nc(C(C)(C)C)sc4-c4ccnc(C)n4)c3F)S(=O)(=O)c3cccc(F)c3)c2F)n1
InChIInChI=1S/C42H39F3N8O2S3/c1-23-46-20-18-30(48-23)37-35(50-39(56-37)41(3,4)5)27-14-10-16-29(33(27)44)52-53(58(54,55)26-13-9-12-25(43)22-26)32-17-11-15-28(34(32)45)36-38(31-19-21-47-24(2)49-31)57-40(51-36)42(6,7)8/h9-22,52H,1-8H3
InChIKeyCKSOGQFBXKFTEZ-UHFFFAOYSA-N
MW841.02 g/mol
LogP10.70
Rot. Bonds9

About N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide

N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide (PubChem CID 66915169) has the molecular formula C42H39F3N8O2S3 and a molecular weight of 841.02 g/mol. Its IUPAC name is N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide.

Molecular Properties

Compound NameN,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide
PubChem CID66915169
Molecular FormulaC42H39F3N8O2S3
Molecular Weight841.02 g/mol
Exact Mass840.23
IUPAC NameN,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide
SMILESCc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NN(c3cccc(-c4nc(C(C)(C)C)sc4-c4ccnc(C)n4)c3F)S(=O)(=O)c3cccc(F)c3)c2F)n1
InChIInChI=1S/C42H39F3N8O2S3/c1-23-46-20-18-30(48-23)37-35(50-39(56-37)41(3,4)5)27-14-10-16-29(33(27)44)52-53(58(54,55)26-13-9-12-25(43)22-26)32-17-11-15-28(34(32)45)36-38(31-19-21-47-24(2)49-31)57-40(51-36)42(6,7)8/h9-22,52H,1-8H3
InChIKeyCKSOGQFBXKFTEZ-UHFFFAOYSA-N
XLogP10.70
TPSA126.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.02
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide?
The IUPAC name of N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide (CID 66915169) is N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide.
What is the SMILES notation for N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide?
The canonical SMILES for N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide is Cc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(NN(c3cccc(-c4nc(C(C)(C)C)sc4-c4ccnc(C)n4)c3F)S(=O)(=O)c3cccc(F)c3)c2F)n1.
What is the InChIKey of N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide?
The InChIKey is CKSOGQFBXKFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F3N8O2S3/c1-23-46-20-18-30(48-23)37-35(50-39(56-37)41(3,4)5)27-14-10-16-29(33(27)44)52-53(58(54,55)26-13-9-12-25(43)22-26)32-17-11-15-28(34(32)45)36-38(31-19-21-47-24(2)49-31)57-40(51-36)42(6,7)8/h9-22,52H,1-8H3.
What are the key properties of N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide?
N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide has a molecular weight of 841.02 g/mol, XLogP of 10.70, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[2-tert-butyl-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-3-fluorobenzenesulfonohydrazide is sourced from PubChem (CID 66915169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).