ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate

C48H30N4O8S2 — CID 146322578

IUPACethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C6=O)nc1-c1ccccc1
InChIInChI=1S/C48H30N4O8S2/c1-3-59-45(57)39-37(23-11-7-5-8-12-23)49-47(61-39)51-41(53)29-19-15-25-27-17-21-31-36-32(22-18-28(34(27)36)26-16-20-30(42(51)54)35(29)33(25)26)44(56)52(43(31)55)48-50-38(24-13-9-6-10-14-24)40(62-48)46(58)60-4-2/h5-22,41,53H,3-4H2,1-2H3
InChIKeyWZWKGFKEPSXZLR-UHFFFAOYSA-N
MW854.92 g/mol
LogP9.79
Rot. Bonds8

About ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 146322578) has the molecular formula C48H30N4O8S2 and a molecular weight of 854.92 g/mol. Its IUPAC name is ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID146322578
Molecular FormulaC48H30N4O8S2
Molecular Weight854.92 g/mol
Exact Mass854.15
IUPAC Nameethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C6=O)nc1-c1ccccc1
InChIInChI=1S/C48H30N4O8S2/c1-3-59-45(57)39-37(23-11-7-5-8-12-23)49-47(61-39)51-41(53)29-19-15-25-27-17-21-31-36-32(22-18-28(34(27)36)26-16-20-30(42(51)54)35(29)33(25)26)44(56)52(43(31)55)48-50-38(24-13-9-6-10-14-24)40(62-48)46(58)60-4-2/h5-22,41,53H,3-4H2,1-2H3
InChIKeyWZWKGFKEPSXZLR-UHFFFAOYSA-N
XLogP9.79
TPSA156.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.92
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-[13-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 146183998
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
14-hydroxy-6,13-bis[4-(4-methylphenyl)-1,3-thiazol-2-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12-trione
CID 146322577
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 68909460
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
CID 18322831
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
CID 168514563
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566717
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate (CID 146322578) is ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C6=O)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is WZWKGFKEPSXZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O8S2/c1-3-59-45(57)39-37(23-11-7-5-8-12-23)49-47(61-39)51-41(53)29-19-15-25-27-17-21-31-36-32(22-18-28(34(27)36)26-16-20-30(42(51)54)35(29)33(25)26)44(56)52(43(31)55)48-50-38(24-13-9-6-10-14-24)40(62-48)46(58)60-4-2/h5-22,41,53H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 854.92 g/mol, XLogP of 9.79, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[18-(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)-6-hydroxy-8,17,19-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 146322578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).