(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate

C59H49N9O5S4+2 — CID 59998636

IUPAC(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate
SMILESC[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3NC(=O)CCCC(=O)ON3C(=O)C=CC3=O)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21
InChIInChI=1S/C59H48N9O5S4/c1-63-46-26-13-15-28-48(46)74-53(63)34-38-36-55(65(40-18-5-3-6-19-40)44-24-11-9-22-42(38)44)76-58-60-61-59(67(58)62-50(69)30-17-31-57(72)73-68-51(70)32-33-52(68)71)77-56-37-39(35-54-64(2)47-27-14-16-29-49(47)75-54)43-23-10-12-25-45(43)66(56)41-20-7-4-8-21-41/h3-16,18-29,32-37,42-45H,17,30-31H2,1-2H3/q+1/p+1
InChIKeyCYUZVNCDFOYCCU-UHFFFAOYSA-O
MW1092.37 g/mol
LogP10.28
Rot. Bonds14

About (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate

(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate (PubChem CID 59998636) has the molecular formula C59H49N9O5S4+2 and a molecular weight of 1092.37 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate
PubChem CID59998636
Molecular FormulaC59H49N9O5S4+2
Molecular Weight1092.37 g/mol
Exact Mass1091.27
IUPAC Name(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate
SMILESC[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3NC(=O)CCCC(=O)ON3C(=O)C=CC3=O)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21
InChIInChI=1S/C59H48N9O5S4/c1-63-46-26-13-15-28-48(46)74-53(63)34-38-36-55(65(40-18-5-3-6-19-40)44-24-11-9-22-42(38)44)76-58-60-61-59(67(58)62-50(69)30-17-31-57(72)73-68-51(70)32-33-52(68)71)77-56-37-39(35-54-64(2)47-27-14-16-29-49(47)75-54)43-23-10-12-25-45(43)66(56)41-20-7-4-8-21-41/h3-16,18-29,32-37,42-45H,17,30-31H2,1-2H3/q+1/p+1
InChIKeyCYUZVNCDFOYCCU-UHFFFAOYSA-O
XLogP10.28
TPSA137.73 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.37
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate (CID 59998636) is (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate is C[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3NC(=O)CCCC(=O)ON3C(=O)C=CC3=O)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21.
What is the InChIKey of (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate?
The InChIKey is CYUZVNCDFOYCCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H48N9O5S4/c1-63-46-26-13-15-28-48(46)74-53(63)34-38-36-55(65(40-18-5-3-6-19-40)44-24-11-9-22-42(38)44)76-58-60-61-59(67(58)62-50(69)30-17-31-57(72)73-68-51(70)32-33-52(68)71)77-56-37-39(35-54-64(2)47-27-14-16-29-49(47)75-54)43-23-10-12-25-45(43)66(56)41-20-7-4-8-21-41/h3-16,18-29,32-37,42-45H,17,30-31H2,1-2H3/q+1/p+1.
What are the key properties of (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate?
(2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate has a molecular weight of 1092.37 g/mol, XLogP of 10.28, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl) 5-[[3,5-bis[[(4Z)-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1-phenyl-4a,8a-dihydroquinolin-2-yl]sulfanyl]-1,2,4-triazol-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 59998636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).