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-amine

C50H42N8S4+2 — CID 59998647

IUPAC3,5-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-amine
SMILESC[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3N)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21
InChIInChI=1S/C50H42N8S4/c1-54-41-25-13-15-27-43(41)59-45(54)29-33-31-47(56(35-17-5-3-6-18-35)39-23-11-9-21-37(33)39)61-49-52-53-50(58(49)51)62-48-32-34(30-46-55(2)42-26-14-16-28-44(42)60-46)38-22-10-12-24-40(38)57(48)36-19-7-4-8-20-36/h3-32,37-40H,51H2,1-2H3/q+2
InChIKeyZIHATLWUZGLYEJ-UHFFFAOYSA-N
MW883.21 g/mol
LogP10.37
Rot. Bonds8

About 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-amine

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-amine (PubChem CID 59998647) has the molecular formula C50H42N8S4+2 and a molecular weight of 883.21 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

Compound Name3,5-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-amine
PubChem CID59998647
Molecular FormulaC50H42N8S4+2
Molecular Weight883.21 g/mol
Exact Mass882.24
IUPAC Name3,5-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-amine
SMILESC[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3N)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21
InChIInChI=1S/C50H42N8S4/c1-54-41-25-13-15-27-43(41)59-45(54)29-33-31-47(56(35-17-5-3-6-18-35)39-23-11-9-21-37(33)39)61-49-52-53-50(58(49)51)62-48-32-34(30-46-55(2)42-26-14-16-28-44(42)60-46)38-22-10-12-24-40(38)57(48)36-19-7-4-8-20-36/h3-32,37-40H,51H2,1-2H3/q+2
InChIKeyZIHATLWUZGLYEJ-UHFFFAOYSA-N
XLogP10.37
TPSA70.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.21
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-amine?
The IUPAC name of 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-amine (CID 59998647) is 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-amine.
What is the SMILES notation for 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-amine?
The canonical SMILES for 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-amine is C[n+]1c(/C=C2\C=C(Sc3nnc(SC4=C/C(=C\c5sc6ccccc6[n+]5C)C5C=CC=CC5N4c4ccccc4)n3N)N(c3ccccc3)C3C=CC=CC23)sc2ccccc21.
What is the InChIKey of 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-amine?
The InChIKey is ZIHATLWUZGLYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N8S4/c1-54-41-25-13-15-27-43(41)59-45(54)29-33-31-47(56(35-17-5-3-6-18-35)39-23-11-9-21-37(33)39)61-49-52-53-50(58(49)51)62-48-32-34(30-46-55(2)42-26-14-16-28-44(42)60-46)38-22-10-12-24-40(38)57(48)36-19-7-4-8-20-36/h3-32,37-40H,51H2,1-2H3/q+2.
What are the key properties of 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-amine?
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-amine has a molecular weight of 883.21 g/mol, XLogP of 10.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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-amine is sourced from PubChem (CID 59998647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).