1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol

C17H15N3O4S — CID 137128407

IUPAC1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cscc3o2)=C(O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H15N3O4S/c1-22-10-3-9(4-11(5-10)23-2)20-6-13(21)15(16(20)18)17-19-12-7-25-8-14(12)24-17/h3-5,7-8,18,21H,6H2,1-2H3/b18-16-
InChIKeyZISJGPBKCYKQEK-VLGSPTGOSA-N
MW357.39 g/mol
LogP3.67
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol

1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol (PubChem CID 137128407) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol
PubChem CID137128407
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cscc3o2)=C(O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C17H15N3O4S/c1-22-10-3-9(4-11(5-10)23-2)20-6-13(21)15(16(20)18)17-19-12-7-25-8-14(12)24-17/h3-5,7-8,18,21H,6H2,1-2H3/b18-16-
InChIKeyZISJGPBKCYKQEK-VLGSPTGOSA-N
XLogP3.67
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(1,3-benzoxazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135521114
1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136608734
5-imino-1-(3-methoxyphenyl)-4-phenyl-2H-pyrrol-3-ol
CID 135512441
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-(4-bromophenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724370
5-imino-1-(4-methoxyphenyl)-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725074
4-(4-chlorophenyl)-5-imino-1-(3-methoxyphenyl)-2H-pyrrol-3-ol
CID 135709455
1-(3-fluoro-4-methylphenyl)-5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868985
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724338
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
1-(3,4-difluorophenyl)-5-imino-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135859753

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol (CID 137128407) is 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cscc3o2)=C(O)CN1c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol?
The InChIKey is ZISJGPBKCYKQEK-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-22-10-3-9(4-11(5-10)23-2)20-6-13(21)15(16(20)18)17-19-12-7-25-8-14(12)24-17/h3-5,7-8,18,21H,6H2,1-2H3/b18-16-.
What are the key properties of 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol?
1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol has a molecular weight of 357.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol is sourced from PubChem (CID 137128407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).