2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid

C15H11BrCl2N4O2S — CID 156506254

IUPAC2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid
SMILESO=C(O)C(c1[nH]c(=S)n2c1CCC2)n1cc2c(Cl)cc(Br)c(Cl)c2n1
InChIInChI=1S/C15H11BrCl2N4O2S/c16-7-4-8(17)6-5-22(20-11(6)10(7)18)13(14(23)24)12-9-2-1-3-21(9)15(25)19-12/h4-5,13H,1-3H2,(H,19,25)(H,23,24)
InChIKeyZXNJFKJEVDSFRC-UHFFFAOYSA-N
MW462.16 g/mol
LogP4.58
Rot. Bonds3

About 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid

2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid (PubChem CID 156506254) has the molecular formula C15H11BrCl2N4O2S and a molecular weight of 462.16 g/mol. Its IUPAC name is 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid
PubChem CID156506254
Molecular FormulaC15H11BrCl2N4O2S
Molecular Weight462.16 g/mol
Exact Mass459.92
IUPAC Name2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid
SMILESO=C(O)C(c1[nH]c(=S)n2c1CCC2)n1cc2c(Cl)cc(Br)c(Cl)c2n1
InChIInChI=1S/C15H11BrCl2N4O2S/c16-7-4-8(17)6-5-22(20-11(6)10(7)18)13(14(23)24)12-9-2-1-3-21(9)15(25)19-12/h4-5,13H,1-3H2,(H,19,25)(H,23,24)
InChIKeyZXNJFKJEVDSFRC-UHFFFAOYSA-N
XLogP4.58
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid?
The IUPAC name of 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid (CID 156506254) is 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid is O=C(O)C(c1[nH]c(=S)n2c1CCC2)n1cc2c(Cl)cc(Br)c(Cl)c2n1.
What is the InChIKey of 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid?
The InChIKey is ZXNJFKJEVDSFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N4O2S/c16-7-4-8(17)6-5-22(20-11(6)10(7)18)13(14(23)24)12-9-2-1-3-21(9)15(25)19-12/h4-5,13H,1-3H2,(H,19,25)(H,23,24).
What are the key properties of 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid?
2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid has a molecular weight of 462.16 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4,7-dichloroindazol-2-yl)-2-(3-sulfanylidene-2,5,6,7-tetrahydropyrrolo[1,2-c]imidazol-1-yl)acetic acid is sourced from PubChem (CID 156506254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).