dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate

C63H42N8O12S4 — CID 167054044

IUPACdibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1nc(CC(=O)OCc2ccccc2)c(-c2cc3c(cc2OCC(=O)OCc2ccccc2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)s1
InChIInChI=1S/C63H42N8O12S4/c1-76-48-26-50(68-41(28-64)29-65)84-56(48)59-70-45(25-52(72)79-32-37-15-7-3-8-16-37)54(86-59)43-24-47-44(23-46(43)78-36-53(73)80-33-38-17-9-4-10-18-38)55-58(71-60(87-55)57-49(77-2)27-51(85-57)69-42(30-66)31-67)63(83-47,61(74)81-34-39-19-11-5-12-20-39)62(75)82-35-40-21-13-6-14-22-40/h3-24,26-27H,25,32-36H2,1-2H3
InChIKeyXCXWXSDAANGSJN-UHFFFAOYSA-N
MW1231.34 g/mol
LogP12.13
Rot. Bonds22

About dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate

dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate (PubChem CID 167054044) has the molecular formula C63H42N8O12S4 and a molecular weight of 1231.34 g/mol. Its IUPAC name is dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate
PubChem CID167054044
Molecular FormulaC63H42N8O12S4
Molecular Weight1231.34 g/mol
Exact Mass1230.18
IUPAC Namedibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1nc(CC(=O)OCc2ccccc2)c(-c2cc3c(cc2OCC(=O)OCc2ccccc2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)s1
InChIInChI=1S/C63H42N8O12S4/c1-76-48-26-50(68-41(28-64)29-65)84-56(48)59-70-45(25-52(72)79-32-37-15-7-3-8-16-37)54(86-59)43-24-47-44(23-46(43)78-36-53(73)80-33-38-17-9-4-10-18-38)55-58(71-60(87-55)57-49(77-2)27-51(85-57)69-42(30-66)31-67)63(83-47,61(74)81-34-39-19-11-5-12-20-39)62(75)82-35-40-21-13-6-14-22-40/h3-24,26-27H,25,32-36H2,1-2H3
InChIKeyXCXWXSDAANGSJN-UHFFFAOYSA-N
XLogP12.13
TPSA287.78 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.34
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005106
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051132
dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
CID 167050721
tetrabenzyl 6,16-bis[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-10,20-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 174005108
tetrabenzyl 6,16-bis[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-9,9,19,19-tetracarboxylate
CID 167050520
tetrabenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10,14,14-tetracarboxylate
CID 167050777
benzyl 6,14-bis(dicyanomethylideneamino)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167050704
tetrabenzyl 6,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaene-9,9,21,21-tetracarboxylate
CID 174005286
cyanomethyl 2-[5-(4-methylphenyl)-2-phenyl-1,3-thiazol-4-yl]acetate
CID 7951945
benzyl 4-[5-[[amino(cyano)methylidene]amino]thiophen-2-yl]-10-[5-(dicyanomethylideneamino)thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7-carboxylate
CID 174006209
[4-(2-cyanophenyl)phenyl]methyl 2-(2-methoxyphenoxy)acetate
CID 31118216
tetrabenzyl 7,18-bis[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-3,14-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaene-4,4,15,15-tetracarboxylate
CID 174005439

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate?
The IUPAC name of dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate (CID 167054044) is dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate?
The canonical SMILES for dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate is COc1cc(N=C(C#N)C#N)sc1-c1nc(CC(=O)OCc2ccccc2)c(-c2cc3c(cc2OCC(=O)OCc2ccccc2)-c2sc(-c4sc(N=C(C#N)C#N)cc4OC)nc2C(C(=O)OCc2ccccc2)(C(=O)OCc2ccccc2)O3)s1.
What is the InChIKey of dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate?
The InChIKey is XCXWXSDAANGSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N8O12S4/c1-76-48-26-50(68-41(28-64)29-65)84-56(48)59-70-45(25-52(72)79-32-37-15-7-3-8-16-37)54(86-59)43-24-47-44(23-46(43)78-36-53(73)80-33-38-17-9-4-10-18-38)55-58(71-60(87-55)57-49(77-2)27-51(85-57)69-42(30-66)31-67)63(83-47,61(74)81-34-39-19-11-5-12-20-39)62(75)82-35-40-21-13-6-14-22-40/h3-24,26-27H,25,32-36H2,1-2H3.
What are the key properties of dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate?
dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate has a molecular weight of 1231.34 g/mol, XLogP of 12.13, 22 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-[2-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-4-(2-oxo-2-phenylmethoxyethyl)-1,3-thiazol-5-yl]-8-(2-oxo-2-phenylmethoxyethoxy)chromeno[3,4-d][1,3]thiazole-4,4-dicarboxylate is sourced from PubChem (CID 167054044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).