tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate

C21H23F3N6O4S — CID 58796127

IUPACtert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)OC(C)(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H23F3N6O4S/c1-5-30-17(32)13(35-18(30)12(9-25)16(31)27-11-21(22,23)24)10-26-14-7-6-8-15(28-14)29-19(33)34-20(2,3)4/h6-8,10H,5,11H2,1-4H3,(H,27,31)(H2,26,28,29,33)/b13-10+,18-12-
InChIKeyRTQFPVSGOLPGAL-FUTMSSHFSA-N
MW512.51 g/mol
LogP1.87
Rot. Bonds6

About tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate (PubChem CID 58796127) has the molecular formula C21H23F3N6O4S and a molecular weight of 512.51 g/mol. Its IUPAC name is tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate
PubChem CID58796127
Molecular FormulaC21H23F3N6O4S
Molecular Weight512.51 g/mol
Exact Mass512.15
IUPAC Nametert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)OC(C)(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C21H23F3N6O4S/c1-5-30-17(32)13(35-18(30)12(9-25)16(31)27-11-21(22,23)24)10-26-14-7-6-8-15(28-14)29-19(33)34-20(2,3)4/h6-8,10H,5,11H2,1-4H3,(H,27,31)(H2,26,28,29,33)/b13-10+,18-12-
InChIKeyRTQFPVSGOLPGAL-FUTMSSHFSA-N
XLogP1.87
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate (CID 58796127) is tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)OC(C)(C)C)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate?
The InChIKey is RTQFPVSGOLPGAL-FUTMSSHFSA-N. The full InChI is InChI=1S/C21H23F3N6O4S/c1-5-30-17(32)13(35-18(30)12(9-25)16(31)27-11-21(22,23)24)10-26-14-7-6-8-15(28-14)29-19(33)34-20(2,3)4/h6-8,10H,5,11H2,1-4H3,(H,27,31)(H2,26,28,29,33)/b13-10+,18-12-.
What are the key properties of tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate has a molecular weight of 512.51 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(2,2,2-trifluoroethylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 58796127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).