bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C123H160N22O22S6 — CID 172971931

About bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 172971931) has the molecular formula C123H160N22O22S6 and a molecular weight of 2491.17 g/mol. Its IUPAC name is bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

• Compound Name: bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
• PubChem CID: 172971931
• Molecular Formula: C123H160N22O22S6
• Molecular Weight: 2491.17 g/mol
• Exact Mass: 2489.04
• IUPAC Name: bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
• SMILES: CC(C)(C)c1cs/c(=N\C2CCNCC2)n1/N=C/c1ccc(O)c(O)c1O.Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1c(O)cc(O)cc1O.Cc1s/c(=N\C2CCCCC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCN(C(=O)OC(C)(C)C)CC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCN(C(=O)OC(C)(C)C)CC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCNCC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1
• InChI: InChI=1S/2C24H32N4O5S.C20H25N3O3S.C19H24N4O3S.C19H26N4O3S.C17H21N3O3S/c2*1-14-19(15-5-6-15)28(25-13-16-7-8-18(29)21(31)20(16)30)22(34-14)26-17-9-11-27(12-10-17)23(32)33-24(2,3)4;1-12-17(13-7-8-13)23(20(27-12)22-15-5-3-2-4-6-15)21-11-14-9-10-16(24)19(26)18(14)25;1-11-16(12-2-3-12)23(19(27-11)22-14-6-8-20-9-7-14)21-10-13-4-5-15(24)18(26)17(13)25;1-19(2,3)15-11-27-18(22-13-6-8-20-9-7-13)23(15)21-10-12-4-5-14(24)17(26)16(12)25;1-11-10-24-17(19-12-5-3-2-4-6-12)20(11)18-9-14-15(22)7-13(21)8-16(14)23/h2*7-8,13,15,17,29-31H,5-6,9-12H2,1-4H3;9-11,13,15,24-26H,2-8H2,1H3;4-5,10,12,14,20,24-26H,2-3,6-9H2,1H3;4-5,10-11,13,20,24-26H,6-9H2,1-3H3;7-10,12,21-23H,2-6H2,1H3/b2*25-13+,26-22-;21-11+,22-20-;21-10+,22-19-;21-10+,22-18-;18-9+,19-17-
• InChIKey: IMARHJCIRLGCSI-IXDOMSQMSA-N
• XLogP: 20.01
• TPSA: 625.18 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 48
• Rotatable Bonds: 22
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2491.17
LogP ≤ 5	20.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The IUPAC name of bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 172971931) is bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

What is the SMILES notation for bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The canonical SMILES for bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is CC(C)(C)c1cs/c(=N\C2CCNCC2)n1/N=C/c1ccc(O)c(O)c1O.Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1c(O)cc(O)cc1O.Cc1s/c(=N\C2CCCCC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCN(C(=O)OC(C)(C)C)CC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCN(C(=O)OC(C)(C)C)CC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.Cc1s/c(=N\C2CCNCC2)n(/N=C/c2ccc(O)c(O)c2O)c1C1CC1.

What is the InChIKey of bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

The InChIKey is IMARHJCIRLGCSI-IXDOMSQMSA-N. The full InChI is InChI=1S/2C24H32N4O5S.C20H25N3O3S.C19H24N4O3S.C19H26N4O3S.C17H21N3O3S/c2*1-14-19(15-5-6-15)28(25-13-16-7-8-18(29)21(31)20(16)30)22(34-14)26-17-9-11-27(12-10-17)23(32)33-24(2,3)4;1-12-17(13-7-8-13)23(20(27-12)22-15-5-3-2-4-6-15)21-11-14-9-10-16(24)19(26)18(14)25;1-11-16(12-2-3-12)23(19(27-11)22-14-6-8-20-9-7-14)21-10-13-4-5-15(24)18(26)17(13)25;1-19(2,3)15-11-27-18(22-13-6-8-20-9-7-13)23(15)21-10-12-4-5-14(24)17(26)16(12)25;1-11-10-24-17(19-12-5-3-2-4-6-12)20(11)18-9-14-15(22)7-13(21)8-16(14)23/h2*7-8,13,15,17,29-31H,5-6,9-12H2,1-4H3;9-11,13,15,24-26H,2-8H2,1H3;4-5,10,12,14,20,24-26H,2-3,6-9H2,1H3;4-5,10-11,13,20,24-26H,6-9H2,1-3H3;7-10,12,21-23H,2-6H2,1H3/b2*25-13+,26-22-;21-11+,22-20-;21-10+,22-19-;21-10+,22-18-;18-9+,19-17-.

What are the key properties of bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?

bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 2491.17 g/mol, XLogP of 20.01, 22 rotatable bonds, 20 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-[[4-cyclopropyl-5-methyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-2-ylidene]amino]piperidine-1-carboxylate);4-[(E)-(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;4-[(E)-(2-cyclohexylimino-4-cyclopropyl-5-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;2-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3,5-triol;4-[(E)-(4-cyclopropyl-5-methyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 172971931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).