methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

C26H19FN4O3S2 — CID 164543097

IUPACmethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ncccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19FN4O3S2/c1-34-26(33)21-24(29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17)35-25(30-21)22(32)19-15-31(36-27)23-18(19)13-8-14-28-23/h2-15,22,32H,1H3
InChIKeyDQNSYVKXBUBQPZ-UHFFFAOYSA-N
MW518.60 g/mol
LogP5.91
Rot. Bonds7

About methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 164543097) has the molecular formula C26H19FN4O3S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID164543097
Molecular FormulaC26H19FN4O3S2
Molecular Weight518.60 g/mol
Exact Mass518.09
IUPAC Namemethyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C(O)c2cn(SF)c3ncccc23)sc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H19FN4O3S2/c1-34-26(33)21-24(29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17)35-25(30-21)22(32)19-15-31(36-27)23-18(19)13-8-14-28-23/h2-15,22,32H,1H3
InChIKeyDQNSYVKXBUBQPZ-UHFFFAOYSA-N
XLogP5.91
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[3-[[5-(benzhydrylideneamino)-4-cyano-1,3-thiazol-2-yl]-hydroxymethyl]indol-1-yl] thiohypofluorite
CID 156515657
[6-(benzhydrylideneamino)-3-(2,4-dimethoxy-3-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl] thiohypofluorite
CID 163251900
methyl 3-(benzhydrylideneamino)-5-methylpyridine-2-carboxylate
CID 163675552
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149
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CID 176652584
methyl 5-amino-2-[1-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 164543068
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
3-benzoylpyrazolo[5,4-b]pyridine-1-sulfonamide
CID 91369447
methyl 3-[[methoxy-(naphthalen-1-ylamino)methylidene]amino]pyrazine-2-carboxylate
CID 10711893
dimethyl 2-benzothiophene-1,3-dicarboxylate
CID 24977408
ethane;8-hydroxy-7-methoxycarbonyl-1,6-naphthyridine-5-carboxylic acid
CID 142808011
methyl 2-[2-(difluoromethoxy)-3-pyridinyl]-1,3-thiazole-5-carboxylate
CID 178132972

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 164543097) is methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C(O)c2cn(SF)c3ncccc23)sc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DQNSYVKXBUBQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3S2/c1-34-26(33)21-24(29-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17)35-25(30-21)22(32)19-15-31(36-27)23-18(19)13-8-14-28-23/h2-15,22,32H,1H3.
What are the key properties of methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylideneamino)-2-[(1-fluorosulfanylpyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 164543097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).