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

C32H30F4N8S2 — CID 162661976

IUPAC2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(F)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
InChIInChI=1S/C32H30F4N8S2/c1-3-42-11-13-43(14-12-42)17-23-19-45-30(38-23)21-7-10-26-24(15-21)25(18-44(26)4-2)29(32(34,35)36)40-41-31-39-28(27(16-37)46-31)20-5-8-22(33)9-6-20/h5-10,15,18-19H,3-4,11-14,17H2,1-2H3,(H,39,41)/b40-29-
InChIKeyGBLLKYIDIZNWBH-MIDJFWNWSA-N
MW666.77 g/mol
LogP7.43
Rot. Bonds9

About 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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 162661976) has the molecular formula C32H30F4N8S2 and a molecular weight of 666.77 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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 CID162661976
Molecular FormulaC32H30F4N8S2
Molecular Weight666.77 g/mol
Exact Mass666.20
IUPAC Name2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-2,2,2-trifluoroethylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(F)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1
InChIInChI=1S/C32H30F4N8S2/c1-3-42-11-13-43(14-12-42)17-23-19-45-30(38-23)21-7-10-26-24(15-21)25(18-44(26)4-2)29(32(34,35)36)40-41-31-39-28(27(16-37)46-31)20-5-8-22(33)9-6-20/h5-10,15,18-19H,3-4,11-14,17H2,1-2H3,(H,39,41)/b40-29-
InChIKeyGBLLKYIDIZNWBH-MIDJFWNWSA-N
XLogP7.43
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 57.43
H-Bond Donors ≤ 51
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-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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 162661976) is 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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 CCN1CCN(Cc2csc(-c3ccc4c(c3)c(/C(=N/Nc3nc(-c5ccc(F)cc5)c(C#N)s3)C(F)(F)F)cn4CC)n2)CC1.
What is the InChIKey of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-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 GBLLKYIDIZNWBH-MIDJFWNWSA-N. The full InChI is InChI=1S/C32H30F4N8S2/c1-3-42-11-13-43(14-12-42)17-23-19-45-30(38-23)21-7-10-26-24(15-21)25(18-44(26)4-2)29(32(34,35)36)40-41-31-39-28(27(16-37)46-31)20-5-8-22(33)9-6-20/h5-10,15,18-19H,3-4,11-14,17H2,1-2H3,(H,39,41)/b40-29-.
What are the key properties of 2-[(2Z)-2-[1-[1-ethyl-5-[4-[(4-ethylpiperazin-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-[(4-ethylpiperazin-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 666.77 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 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-[(4-ethylpiperazin-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 162661976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).