[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C59H67ClN10O10S4 — CID 159646721

IUPAC[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC.C.CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CCOC(=O)Cl.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1
InChIInChI=1S/C29H29N5O6S2.C25H25N5O2S2.C3H5ClO2.2CH4/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25;31-24-22(34-25(32)30-24)13-19-8-10-26-23(29-19)12-16-4-6-18(7-5-16)27-14-20-2-1-3-21(28-20)17-9-11-33-15-17;1-2-6-3(4)5;;/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37);1-3,8-11,13,15-16,18,27H,4-7,12,14H2,(H,30,31,32);2H2,1H3;2*1H4/b25-14-;22-13-;;;
InChIKeyMRAXUUDCINNBSG-ASKYCMOYSA-N
MW1239.97 g/mol
LogP12.65
Rot. Bonds17

About [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159646721) has the molecular formula C59H67ClN10O10S4 and a molecular weight of 1239.97 g/mol. Its IUPAC name is [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID159646721
Molecular FormulaC59H67ClN10O10S4
Molecular Weight1239.97 g/mol
Exact Mass1238.36
IUPAC Name[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC.C.CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CCOC(=O)Cl.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1
InChIInChI=1S/C29H29N5O6S2.C25H25N5O2S2.C3H5ClO2.2CH4/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25;31-24-22(34-25(32)30-24)13-19-8-10-26-23(29-19)12-16-4-6-18(7-5-16)27-14-20-2-1-3-21(28-20)17-9-11-33-15-17;1-2-6-3(4)5;;/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37);1-3,8-11,13,15-16,18,27H,4-7,12,14H2,(H,30,31,32);2H2,1H3;2*1H4/b25-14-;22-13-;;;
InChIKeyMRAXUUDCINNBSG-ASKYCMOYSA-N
XLogP12.65
TPSA263.85 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.97
LogP ≤ 512.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]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 [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159646721) is [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is C.C.CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Cc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.CCOC(=O)Cl.O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NCc4cccc(-c5ccsc5)n4)CC3)n2)S1.
What is the InChIKey of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MRAXUUDCINNBSG-ASKYCMOYSA-N. The full InChI is InChI=1S/C29H29N5O6S2.C25H25N5O2S2.C3H5ClO2.2CH4/c1-18(35)39-17-40-29(38)34(15-22-3-2-4-24(31-22)20-10-12-41-16-20)23-7-5-19(6-8-23)13-26-30-11-9-21(32-26)14-25-27(36)33-28(37)42-25;31-24-22(34-25(32)30-24)13-19-8-10-26-23(29-19)12-16-4-6-18(7-5-16)27-14-20-2-1-3-21(28-20)17-9-11-33-15-17;1-2-6-3(4)5;;/h2-4,9-12,14,16,19,23H,5-8,13,15,17H2,1H3,(H,33,36,37);1-3,8-11,13,15-16,18,27H,4-7,12,14H2,(H,30,31,32);2H2,1H3;2*1H4/b25-14-;22-13-;;;.
What are the key properties of [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1239.97 g/mol, XLogP of 12.65, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;ethyl carbonochloridate;methane;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159646721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).