[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate

C25H27NO11S2 — CID 88877192

IUPAC[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate
SMILESC=CC(=O)OCCCOC(=O)OCCCNC(=O)/C(C=O)=C1/Sc2c(OC(C)=O)ccc(OC(=O)CC)c2S1
InChIInChI=1S/C25H27NO11S2/c1-4-19(29)33-12-7-13-35-25(32)34-11-6-10-26-23(31)16(14-27)24-38-21-17(36-15(3)28)8-9-18(22(21)39-24)37-20(30)5-2/h4,8-9,14H,1,5-7,10-13H2,2-3H3,(H,26,31)/b24-16-
InChIKeyGSZIFGZPUMUNHR-JLPGSUDCSA-N
MW581.62 g/mol
LogP3.31
Rot. Bonds14

About [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate

[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate (PubChem CID 88877192) has the molecular formula C25H27NO11S2 and a molecular weight of 581.62 g/mol. Its IUPAC name is [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate.

Molecular Properties

Compound Name[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate
PubChem CID88877192
Molecular FormulaC25H27NO11S2
Molecular Weight581.62 g/mol
Exact Mass581.10
IUPAC Name[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate
SMILESC=CC(=O)OCCCOC(=O)OCCCNC(=O)/C(C=O)=C1/Sc2c(OC(C)=O)ccc(OC(=O)CC)c2S1
InChIInChI=1S/C25H27NO11S2/c1-4-19(29)33-12-7-13-35-25(32)34-11-6-10-26-23(31)16(14-27)24-38-21-17(36-15(3)28)8-9-18(22(21)39-24)37-20(30)5-2/h4,8-9,14H,1,5-7,10-13H2,2-3H3,(H,26,31)/b24-16-
InChIKeyGSZIFGZPUMUNHR-JLPGSUDCSA-N
XLogP3.31
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

bis(4-prop-2-enoyloxybutyl) 2-[4,7-bis[[4-(4-propylcyclohexyl)cyclohexanecarbonyl]oxy]-1,3-benzodithiol-2-ylidene]propanedioate
CID 159087695
1-O-[2-[[2-(dicyanomethylidene)-4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethoxycarbonyloxy]-1,3-benzodithiol-7-yl]oxycarbonyloxy]ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate
CID 154953629
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
2-acetamidoethyl prop-2-enoate
CID 23089005
3-(2,2-difluoroethylamino)propyl prop-2-enoate
CID 175169617
4-O-[2-(1-cyano-2-methoxy-2-oxoethylidene)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118411155
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
[(2Z)-2-(2-ethoxy-1-isocyano-2-oxoethylidene)-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-propylbenzoate
CID 140840778
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
4-O-[4-[[(2E)-2-(2-butoxy-1-cyano-2-oxoethylidene)-7-(4-methylcyclohexanecarbonyl)oxy-1,3-benzodithiol-4-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 88877202
4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
CID 154953633
4-O-[4-[[2-[1-isocyano-2-oxo-2-(2-prop-2-enoyloxyethoxy)ethylidene]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl]oxycarbonyl]cyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 140762035

Frequently Asked Questions

What is the IUPAC name of [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate?
The IUPAC name of [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate (CID 88877192) is [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate.
What is the SMILES notation for [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate?
The canonical SMILES for [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate is C=CC(=O)OCCCOC(=O)OCCCNC(=O)/C(C=O)=C1/Sc2c(OC(C)=O)ccc(OC(=O)CC)c2S1.
What is the InChIKey of [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate?
The InChIKey is GSZIFGZPUMUNHR-JLPGSUDCSA-N. The full InChI is InChI=1S/C25H27NO11S2/c1-4-19(29)33-12-7-13-35-25(32)34-11-6-10-26-23(31)16(14-27)24-38-21-17(36-15(3)28)8-9-18(22(21)39-24)37-20(30)5-2/h4,8-9,14H,1,5-7,10-13H2,2-3H3,(H,26,31)/b24-16-.
What are the key properties of [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate?
[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate has a molecular weight of 581.62 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate is sourced from PubChem (CID 88877192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).