methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate

C40H36N2O8S4 — CID 102454596

IUPACmethyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(OC)c(OC)cc2SSc2cc(OC)c(OC)cc2-c2nc(-c3ccccc3C)c(C(=O)OC)s2)nc1-c1ccccc1C
InChIInChI=1S/C40H36N2O8S4/c1-21-13-9-11-15-23(21)33-35(39(43)49-7)51-37(41-33)25-17-27(45-3)29(47-5)19-31(25)53-54-32-20-30(48-6)28(46-4)18-26(32)38-42-34(36(52-38)40(44)50-8)24-16-12-10-14-22(24)2/h9-20H,1-8H3
InChIKeyJGFMSTZPTVPWEI-UHFFFAOYSA-N
MW801.00 g/mol
LogP10.29
Rot. Bonds13

About methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate

methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 102454596) has the molecular formula C40H36N2O8S4 and a molecular weight of 801.00 g/mol. Its IUPAC name is methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate
PubChem CID102454596
Molecular FormulaC40H36N2O8S4
Molecular Weight801.00 g/mol
Exact Mass800.14
IUPAC Namemethyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(-c2cc(OC)c(OC)cc2SSc2cc(OC)c(OC)cc2-c2nc(-c3ccccc3C)c(C(=O)OC)s2)nc1-c1ccccc1C
InChIInChI=1S/C40H36N2O8S4/c1-21-13-9-11-15-23(21)33-35(39(43)49-7)51-37(41-33)25-17-27(45-3)29(47-5)19-31(25)53-54-32-20-30(48-6)28(46-4)18-26(32)38-42-34(36(52-38)40(44)50-8)24-16-12-10-14-22(24)2/h9-20H,1-8H3
InChIKeyJGFMSTZPTVPWEI-UHFFFAOYSA-N
XLogP10.29
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.00
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate (CID 102454596) is methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(-c2cc(OC)c(OC)cc2SSc2cc(OC)c(OC)cc2-c2nc(-c3ccccc3C)c(C(=O)OC)s2)nc1-c1ccccc1C.
What is the InChIKey of methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is JGFMSTZPTVPWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O8S4/c1-21-13-9-11-15-23(21)33-35(39(43)49-7)51-37(41-33)25-17-27(45-3)29(47-5)19-31(25)53-54-32-20-30(48-6)28(46-4)18-26(32)38-42-34(36(52-38)40(44)50-8)24-16-12-10-14-22(24)2/h9-20H,1-8H3.
What are the key properties of methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate?
methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 801.00 g/mol, XLogP of 10.29, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4,5-dimethoxy-2-[5-methoxycarbonyl-4-(2-methylphenyl)-1,3-thiazol-2-yl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]-4-(2-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 102454596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).