3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate

C48H48N2O12S2 — CID 145093780

IUPAC3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC)cc1.[H]/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C=O)CC1.c1ccc2c(c1)NSS2
InChIInChI=1S/C32H33NO9.C10H10O3.C6H5NS2/c1-2-29(35)39-25-11-13-26(14-12-25)40-30(36)22-7-9-23(10-8-22)31(37)41-27-15-16-28(24(17-27)18-33)42-32(38)21-5-3-20(19-34)4-6-21;1-3-10(11)13-9-6-4-8(12-2)5-7-9;1-2-4-6-5(3-1)7-9-8-6/h2,11-23,33H,1,3-10H2;3-7H,1H2,2H3;1-4,7H/b33-18+;;
InChIKeyNZDZLIJBTMAFPI-JIWSEDNVSA-N
MW909.05 g/mol
LogP9.56
Rot. Bonds13

About 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate

3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate (PubChem CID 145093780) has the molecular formula C48H48N2O12S2 and a molecular weight of 909.05 g/mol. Its IUPAC name is 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate.

Molecular Properties

Compound Name3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate
PubChem CID145093780
Molecular FormulaC48H48N2O12S2
Molecular Weight909.05 g/mol
Exact Mass908.26
IUPAC Name3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(OC)cc1.[H]/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C=O)CC1.c1ccc2c(c1)NSS2
InChIInChI=1S/C32H33NO9.C10H10O3.C6H5NS2/c1-2-29(35)39-25-11-13-26(14-12-25)40-30(36)22-7-9-23(10-8-22)31(37)41-27-15-16-28(24(17-27)18-33)42-32(38)21-5-3-20(19-34)4-6-21;1-3-10(11)13-9-6-4-8(12-2)5-7-9;1-2-4-6-5(3-1)7-9-8-6/h2,11-23,33H,1,3-10H2;3-7H,1H2,2H3;1-4,7H/b33-18+;;
InChIKeyNZDZLIJBTMAFPI-JIWSEDNVSA-N
XLogP9.56
TPSA193.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.05
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate with MolForge

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Related Compounds

4-O-(4-formyloxy-2-methanimidoylphenyl) 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 145312760
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
[3-[[2-(2,3-dihydro-1,3-benzothiazol-2-yl)-2-methylhydrazinyl]methyl]-4-methoxyphenyl] 4-formylcyclohexane-1-carboxylate
CID 166998020
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexane-1-carboxylic acid
CID 129265995
4-O-[3-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128370
4-O-[3-formyl-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 159432592
4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 129265980
(3-prop-2-enoyloxyphenyl) cyclohexanecarboxylate
CID 91698143

Frequently Asked Questions

What is the IUPAC name of 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate?
The IUPAC name of 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate (CID 145093780) is 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate.
What is the SMILES notation for 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate?
The canonical SMILES for 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(OC)cc1.[H]/N=C/c1cc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C=C)cc3)CC2)ccc1OC(=O)C1CCC(C=O)CC1.c1ccc2c(c1)NSS2.
What is the InChIKey of 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate?
The InChIKey is NZDZLIJBTMAFPI-JIWSEDNVSA-N. The full InChI is InChI=1S/C32H33NO9.C10H10O3.C6H5NS2/c1-2-29(35)39-25-11-13-26(14-12-25)40-30(36)22-7-9-23(10-8-22)31(37)41-27-15-16-28(24(17-27)18-33)42-32(38)21-5-3-20(19-34)4-6-21;1-3-10(11)13-9-6-4-8(12-2)5-7-9;1-2-4-6-5(3-1)7-9-8-6/h2,11-23,33H,1,3-10H2;3-7H,1H2,2H3;1-4,7H/b33-18+;;.
What are the key properties of 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate?
3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate has a molecular weight of 909.05 g/mol, XLogP of 9.56, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,2,3-benzodithiazole;4-O-[4-(4-formylcyclohexanecarbonyl)oxy-3-methanimidoylphenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate;(4-methoxyphenyl) prop-2-enoate is sourced from PubChem (CID 145093780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).