2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H23F4N7OS2 — CID 162668226

IUPAC2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21
InChIInChI=1S/C29H23F4N7OS2/c1-2-40-14-22(21-9-17(5-8-23(21)40)27-35-19(15-42-27)11-39-12-20(41)13-39)26(29(31,32)33)37-38-28-36-25(24(10-34)43-28)16-3-6-18(30)7-4-16/h3-9,14-15,20,41H,2,11-13H2,1H3,(H,36,38)/b37-26-
InChIKeySOKGHOHAPLZDBL-UOZKZNBHSA-N
MW625.68 g/mol
LogP6.47
Rot. Bonds8

About 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 162668226) has the molecular formula C29H23F4N7OS2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID162668226
Molecular FormulaC29H23F4N7OS2
Molecular Weight625.68 g/mol
Exact Mass625.13
IUPAC Name2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21
InChIInChI=1S/C29H23F4N7OS2/c1-2-40-14-22(21-9-17(5-8-23(21)40)27-35-19(15-42-27)11-39-12-20(41)13-39)26(29(31,32)33)37-38-28-36-25(24(10-34)43-28)16-3-6-18(30)7-4-16/h3-9,14-15,20,41H,2,11-13H2,1H3,(H,36,38)/b37-26-
InChIKeySOKGHOHAPLZDBL-UOZKZNBHSA-N
XLogP6.47
TPSA102.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 162668226) is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCn1cc(/C(=N/Nc2nc(-c3ccc(F)cc3)c(C#N)s2)C(F)(F)F)c2cc(-c3nc(CN4CC(O)C4)cs3)ccc21.
What is the InChIKey of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is SOKGHOHAPLZDBL-UOZKZNBHSA-N. The full InChI is InChI=1S/C29H23F4N7OS2/c1-2-40-14-22(21-9-17(5-8-23(21)40)27-35-19(15-42-27)11-39-12-20(41)13-39)26(29(31,32)33)37-38-28-36-25(24(10-34)43-28)16-3-6-18(30)7-4-16/h3-9,14-15,20,41H,2,11-13H2,1H3,(H,36,38)/b37-26-.
What are the key properties of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 625.68 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(3-hydroxyazetidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 162668226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).