4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol

About 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol (PubChem CID 135636924) has the molecular formula C22H19BrN6OS and a molecular weight of 495.41 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name	4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol
PubChem CID	135636924
Molecular Formula	C22H19BrN6OS
Molecular Weight	495.41 g/mol
Exact Mass	494.05
IUPAC Name	4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol
SMILES	[H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCCc1nnc2ccccn12
InChI	InChI=1S/C22H19BrN6OS/c23-15-8-6-14(7-9-15)16-13-31-22(25-16)20-17(30)12-28(21(20)24)10-3-5-19-27-26-18-4-1-2-11-29(18)19/h1-2,4,6-9,11,13,24,30H,3,5,10,12H2/b24-21-
InChIKey	GXCNTNDQNCFVCE-FLFQWRMESA-N
XLogP	4.81
TPSA	90.40 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol?

The IUPAC name of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol (CID 135636924) is 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol.

What is the SMILES notation for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol?

The canonical SMILES for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCCc1nnc2ccccn12.

What is the InChIKey of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol?

The InChIKey is GXCNTNDQNCFVCE-FLFQWRMESA-N. The full InChI is InChI=1S/C22H19BrN6OS/c23-15-8-6-14(7-9-15)16-13-31-22(25-16)20-17(30)12-28(21(20)24)10-3-5-19-27-26-18-4-1-2-11-29(18)19/h1-2,4,6-9,11,13,24,30H,3,5,10,12H2/b24-21-.

What are the key properties of 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol?

4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol has a molecular weight of 495.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135636924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).