1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one

C32H26N8O3S4 — CID 162027362

IUPAC1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\Cc2cccs2)N1.O=Cc1c[nH]c2ncccc12.Oc1nc(NCc2cccs2)sc1C=C1C=Nc2ncccc21
InChIInChI=1S/C16H12N4OS2.C8H8N2OS2.C8H6N2O/c21-15-13(7-10-8-18-14-12(10)4-1-5-17-14)23-16(20-15)19-9-11-3-2-6-22-11;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6;11-5-6-4-10-8-7(6)2-1-3-9-8/h1-8,21H,9H2,(H,19,20);1-3H,4-5H2,(H,9,10,11);1-5H,(H,9,10)
InChIKeyYDPMBEDGWDJVQR-UHFFFAOYSA-N
MW698.88 g/mol
LogP7.02
Rot. Bonds7

About 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one

1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one (PubChem CID 162027362) has the molecular formula C32H26N8O3S4 and a molecular weight of 698.88 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
PubChem CID162027362
Molecular FormulaC32H26N8O3S4
Molecular Weight698.88 g/mol
Exact Mass698.10
IUPAC Name1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\Cc2cccs2)N1.O=Cc1c[nH]c2ncccc12.Oc1nc(NCc2cccs2)sc1C=C1C=Nc2ncccc21
InChIInChI=1S/C16H12N4OS2.C8H8N2OS2.C8H6N2O/c21-15-13(7-10-8-18-14-12(10)4-1-5-17-14)23-16(20-15)19-9-11-3-2-6-22-11;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6;11-5-6-4-10-8-7(6)2-1-3-9-8/h1-8,21H,9H2,(H,19,20);1-3H,4-5H2,(H,9,10,11);1-5H,(H,9,10)
InChIKeyYDPMBEDGWDJVQR-UHFFFAOYSA-N
XLogP7.02
TPSA157.61 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one (CID 162027362) is 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one is O=C1CS/C(=N\Cc2cccs2)N1.O=Cc1c[nH]c2ncccc12.Oc1nc(NCc2cccs2)sc1C=C1C=Nc2ncccc21.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
The InChIKey is YDPMBEDGWDJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS2.C8H8N2OS2.C8H6N2O/c21-15-13(7-10-8-18-14-12(10)4-1-5-17-14)23-16(20-15)19-9-11-3-2-6-22-11;11-7-5-13-8(10-7)9-4-6-2-1-3-12-6;11-5-6-4-10-8-7(6)2-1-3-9-8/h1-8,21H,9H2,(H,19,20);1-3H,4-5H2,(H,9,10,11);1-5H,(H,9,10).
What are the key properties of 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one?
1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one has a molecular weight of 698.88 g/mol, XLogP of 7.02, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde;5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-(thiophen-2-ylmethylamino)-1,3-thiazol-4-ol;2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 162027362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).