(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C53H51FN10O5S2 — CID 129058954

IUPAC(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(-c2cc(CNC3CCC(Nc4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)c3ccccc3c2F)ccc1-c1ccccc1CNC1CCC(Nc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C53H51FN10O5S2/c1-69-44-25-30(10-19-41(44)39-7-3-2-6-31(39)28-57-33-11-15-35(16-12-33)59-50-55-22-20-37(61-50)26-45-48(65)63-52(67)70-45)43-24-32(40-8-4-5-9-42(40)47(43)54)29-58-34-13-17-36(18-14-34)60-51-56-23-21-38(62-51)27-46-49(66)64-53(68)71-46/h2-10,19-27,33-36,57-58H,11-18,28-29H2,1H3,(H,55,59,61)(H,56,60,62)(H,63,65,67)(H,64,66,68)/b45-26-,46-27-
InChIKeyHRXJYVJMVJSHEP-UNJWIUSGSA-N
MW991.19 g/mol
LogP9.58
Rot. Bonds15

About (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 129058954) has the molecular formula C53H51FN10O5S2 and a molecular weight of 991.19 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID129058954
Molecular FormulaC53H51FN10O5S2
Molecular Weight991.19 g/mol
Exact Mass990.35
IUPAC Name(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(-c2cc(CNC3CCC(Nc4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)c3ccccc3c2F)ccc1-c1ccccc1CNC1CCC(Nc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1
InChIInChI=1S/C53H51FN10O5S2/c1-69-44-25-30(10-19-41(44)39-7-3-2-6-31(39)28-57-33-11-15-35(16-12-33)59-50-55-22-20-37(61-50)26-45-48(65)63-52(67)70-45)43-24-32(40-8-4-5-9-42(40)47(43)54)29-58-34-13-17-36(18-14-34)60-51-56-23-21-38(62-51)27-46-49(66)64-53(68)71-46/h2-10,19-27,33-36,57-58H,11-18,28-29H2,1H3,(H,55,59,61)(H,56,60,62)(H,63,65,67)(H,64,66,68)/b45-26-,46-27-
InChIKeyHRXJYVJMVJSHEP-UNJWIUSGSA-N
XLogP9.58
TPSA201.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500991.19
LogP ≤ 59.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 129058954) is (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(-c2cc(CNC3CCC(Nc4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)c3ccccc3c2F)ccc1-c1ccccc1CNC1CCC(Nc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.
What is the InChIKey of (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HRXJYVJMVJSHEP-UNJWIUSGSA-N. The full InChI is InChI=1S/C53H51FN10O5S2/c1-69-44-25-30(10-19-41(44)39-7-3-2-6-31(39)28-57-33-11-15-35(16-12-33)59-50-55-22-20-37(61-50)26-45-48(65)63-52(67)70-45)43-24-32(40-8-4-5-9-42(40)47(43)54)29-58-34-13-17-36(18-14-34)60-51-56-23-21-38(62-51)27-46-49(66)64-53(68)71-46/h2-10,19-27,33-36,57-58H,11-18,28-29H2,1H3,(H,55,59,61)(H,56,60,62)(H,63,65,67)(H,64,66,68)/b45-26-,46-27-.
What are the key properties of (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 991.19 g/mol, XLogP of 9.58, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[[2-[4-[4-[[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-1-fluoronaphthalen-2-yl]-2-methoxyphenyl]phenyl]methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 129058954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).