4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene

C25H32N6O7S — CID 174446276

IUPAC4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene
SMILESC1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1ccsc1.c1cnoc1.c1cnoc1
InChIInChI=1S/C6H7NO.C4H4S.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;1-2-4-5-3-1;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-4H;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H
InChIKeyBCTVMPRCVPWKKH-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.08
Rot. Bonds2

About 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene

4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene (PubChem CID 174446276) has the molecular formula C25H32N6O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene
PubChem CID174446276
Molecular FormulaC25H32N6O7S
Molecular Weight560.63 g/mol
Exact Mass560.21
IUPAC Name4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene
SMILESC1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1ccsc1.c1cnoc1.c1cnoc1
InChIInChI=1S/C6H7NO.C4H4S.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;1-2-4-5-3-1;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-4H;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H
InChIKeyBCTVMPRCVPWKKH-UHFFFAOYSA-N
XLogP4.08
TPSA166.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene?
The IUPAC name of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene (CID 174446276) is 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene is C1=NCCO1.C1COCN1.C=CCc1ncco1.O=c1cco[nH]1.c1ccsc1.c1cnoc1.c1cnoc1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene?
The InChIKey is BCTVMPRCVPWKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO.C4H4S.C3H3NO2.C3H7NO.C3H5NO.2C3H3NO/c1-2-3-6-7-4-5-8-6;1-2-4-5-3-1;5-3-1-2-6-4-3;2*1-2-5-3-4-1;2*1-2-4-5-3-1/h2,4-5H,1,3H2;1-4H;1-2H,(H,4,5);4H,1-3H2;3H,1-2H2;2*1-3H.
What are the key properties of 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene?
4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene has a molecular weight of 560.63 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;bis(1,2-oxazole);1,3-oxazolidine;1,2-oxazol-3-one;2-prop-2-enyl-1,3-oxazole;thiophene is sourced from PubChem (CID 174446276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).