3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C32H33N2O4S+ — CID 144799147

IUPAC3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC1(C)/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)CCS2)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C32H32N2O4S/c1-32(2)26(14-4-3-5-15-27-33(20-21-39-27)18-16-28(35)36)34(19-17-29(37)38)31-25-13-9-7-11-23(25)22-10-6-8-12-24(22)30(31)32/h3-15H,16-21H2,1-2H3,(H-,35,36,37,38)/p+1
InChIKeySBBTXNGFDIQICE-UHFFFAOYSA-O
MW541.69 g/mol
LogP6.19
Rot. Bonds9

About 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 144799147) has the molecular formula C32H33N2O4S+ and a molecular weight of 541.69 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
PubChem CID144799147
Molecular FormulaC32H33N2O4S+
Molecular Weight541.69 g/mol
Exact Mass541.22
IUPAC Name3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
SMILESCC1(C)/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)CCS2)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C32H32N2O4S/c1-32(2)26(14-4-3-5-15-27-33(20-21-39-27)18-16-28(35)36)34(19-17-29(37)38)31-25-13-9-7-11-23(25)22-10-6-8-12-24(22)30(31)32/h3-15H,16-21H2,1-2H3,(H-,35,36,37,38)/p+1
InChIKeySBBTXNGFDIQICE-UHFFFAOYSA-O
XLogP6.19
TPSA80.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(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
2-[(1E,3E,5Z)-5-[1-(2-carboxyethyl)-3,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene]penta-1,3-dienyl]-1,3-benzotellurazol-3-ium-3-carboxylic acid
CID 144799166
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-[(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-[2-[5-(3-benzyl-1,3-dimethylphenanthro[9,10-b]pyrrol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propanoic acid
CID 76796653
2-[(E,3E)-3-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
CID 58160827
3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
CID 59025227
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
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-[(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
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-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethyl-6-sulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-6-sulfobenzo[e]indol-3-yl]propanoic acid bromide
CID 53260914

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 144799147) is 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CC1(C)/C(=C/C=C/C=C/C2=[N+](CCC(=O)O)CCS2)N(CCC(=O)O)c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
The InChIKey is SBBTXNGFDIQICE-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32N2O4S/c1-32(2)26(14-4-3-5-15-27-33(20-21-39-27)18-16-28(35)36)34(19-17-29(37)38)31-25-13-9-7-11-23(25)22-10-6-8-12-24(22)30(31)32/h3-15H,16-21H2,1-2H3,(H-,35,36,37,38)/p+1.
What are the key properties of 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?
3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 541.69 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E,4E)-5-[3-(2-carboxyethyl)-4,5-dihydro-1,3-thiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 144799147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).