3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid

C41H31N2O5S+ — CID 58471206

IUPAC3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid
SMILESO=COCC[n+]1c(/C=C/C=C/C=C2/Oc3c(c4ccccc4c4ccccc34)N2CCC(=O)O)sc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C41H30N2O5S/c44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h1-21,26H,22-25H2/p+1
InChIKeyRJPZZZLNAZCVSK-UHFFFAOYSA-O
MW663.78 g/mol
LogP8.76
Rot. Bonds10

About 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid

3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid (PubChem CID 58471206) has the molecular formula C41H31N2O5S+ and a molecular weight of 663.78 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid
PubChem CID58471206
Molecular FormulaC41H31N2O5S+
Molecular Weight663.78 g/mol
Exact Mass663.19
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid
SMILESO=COCC[n+]1c(/C=C/C=C/C=C2/Oc3c(c4ccccc4c4ccccc34)N2CCC(=O)O)sc2c3ccccc3c3ccccc3c21
InChIInChI=1S/C41H30N2O5S/c44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h1-21,26H,22-25H2/p+1
InChIKeyRJPZZZLNAZCVSK-UHFFFAOYSA-O
XLogP8.76
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]oxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]selenazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]selenazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]tellurazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]tellurazol-3-ium-3-yl]propanoic acid;3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]thiazol-3-ium-3-yl]propanoic acid
CID 158891051
3-[2-[(1E,3E,5E)-5-[3-(2-formyloxyethyl)benzo[f][1,3]benzoxazol-2-ylidene]penta-1,3-dienyl]phenanthro[9,10-d][1,3]oxazol-3-ium-3-yl]propanoic acid
CID 58471243
3-[(2E)-2-[(2E,4E)-5-[1-(2-formyloxyethyl)benzo[e][1,3]benzotellurazol-1-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]selenazol-3-yl]propanoic acid
CID 58471151
3-[(2Z)-2-[(2E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]-3-methylhexa-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 123260406
3-[2-[5-[3-(2-formyloxyethyl)-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid
CID 76760398
3-[(2Z)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)-1,3-benzoselenazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471144
3-[(2Z)-2-[(2E,4E)-5-[1-ethyl-3-(2-formyloxyethyl)-4,5-dihydroimidazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
CID 58471255
3-[2-[(1E,3E,5Z)-5-[1-(2-formyloxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471148
3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethylbenzo[g]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 76796723
3-[2-[5-[3-(2-carboxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propanoic acid bromide
CID 91869543
3-[2-[(1E,3E,5E)-5-[1-(2-formyloxyethyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 58265033
3-[2-[(1E,3E,5Z)-5-[3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
CID 58471217

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid (CID 58471206) is 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid is O=COCC[n+]1c(/C=C/C=C/C=C2/Oc3c(c4ccccc4c4ccccc34)N2CCC(=O)O)sc2c3ccccc3c3ccccc3c21.
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid?
The InChIKey is RJPZZZLNAZCVSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H30N2O5S/c44-26-47-25-24-43-36(49-41-34-19-11-7-15-30(34)28-13-5-9-17-32(28)39(41)43)21-3-1-2-20-35-42(23-22-37(45)46)38-31-16-8-4-12-27(31)29-14-6-10-18-33(29)40(38)48-35/h1-21,26H,22-25H2/p+1.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid?
3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid has a molecular weight of 663.78 g/mol, XLogP of 8.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[3-(2-formyloxyethyl)phenanthro[9,10-d][1,3]thiazol-3-ium-2-yl]penta-2,4-dienylidene]phenanthro[9,10-d][1,3]oxazol-3-yl]propanoic acid is sourced from PubChem (CID 58471206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).