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

C38H24N4O8S2 — CID 146183998

IUPACethyl 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
SMILESCCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C4=O)nc1-c1ccccc1
InChIInChI=1S/C38H24N4O8S2/c1-3-49-35(47)29-27(19-11-7-5-8-12-19)39-37(51-29)41-31(43)21-15-17-23-26-24(18-16-22(25(21)26)32(41)44)34(46)42(33(23)45)38-40-28(20-13-9-6-10-14-20)30(52-38)36(48)50-4-2/h5-18H,3-4H2,1-2H3
InChIKeyRDMKSUQIGQCZJM-UHFFFAOYSA-N
MW728.76 g/mol
LogP7.04
Rot. Bonds8

About 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

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 (PubChem CID 146183998) has the molecular formula C38H24N4O8S2 and a molecular weight of 728.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID146183998
Molecular FormulaC38H24N4O8S2
Molecular Weight728.76 g/mol
Exact Mass728.10
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C4=O)nc1-c1ccccc1
InChIInChI=1S/C38H24N4O8S2/c1-3-49-35(47)29-27(19-11-7-5-8-12-19)39-37(51-29)41-31(43)21-15-17-23-26-24(18-16-22(25(21)26)32(41)44)34(46)42(33(23)45)38-40-28(20-13-9-6-10-14-20)30(52-38)36(48)50-4-2/h5-18H,3-4H2,1-2H3
InChIKeyRDMKSUQIGQCZJM-UHFFFAOYSA-N
XLogP7.04
TPSA153.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770
ethyl 4-phenyl-2-(3-pyrrolidin-1-ylphenyl)-1,3-thiazole-5-carboxylate
CID 168514563
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-(1-anilinoethyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 44529079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2nc(-c3ccccc3)c(C(=O)OCC)s2)C4=O)nc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RDMKSUQIGQCZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O8S2/c1-3-49-35(47)29-27(19-11-7-5-8-12-19)39-37(51-29)41-31(43)21-15-17-23-26-24(18-16-22(25(21)26)32(41)44)34(46)42(33(23)45)38-40-28(20-13-9-6-10-14-20)30(52-38)36(48)50-4-2/h5-18H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 728.76 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146183998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).