3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide

C23H20N4O4S — CID 143411250

IUPAC3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide
SMILESCOc1cc(C)cc(C(=O)N=[N+]=[N-])c1N1C2=C(C/C=C\C=C/CO2)S(=O)c2ccccc21
InChIInChI=1S/C23H20N4O4S/c1-15-13-16(22(28)25-26-24)21(18(14-15)30-2)27-17-9-6-7-10-19(17)32(29)20-11-5-3-4-8-12-31-23(20)27/h3-10,13-14H,11-12H2,1-2H3/b5-3-,8-4-
InChIKeyHKMSGHQNZGXEMU-ZWWVTPAXSA-N
MW448.50 g/mol
LogP5.42
Rot. Bonds3

About 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide

3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide (PubChem CID 143411250) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide.

Molecular Properties

Compound Name3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide
PubChem CID143411250
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide
SMILESCOc1cc(C)cc(C(=O)N=[N+]=[N-])c1N1C2=C(C/C=C\C=C/CO2)S(=O)c2ccccc21
InChIInChI=1S/C23H20N4O4S/c1-15-13-16(22(28)25-26-24)21(18(14-15)30-2)27-17-9-6-7-10-19(17)32(29)20-11-5-3-4-8-12-31-23(20)27/h3-10,13-14H,11-12H2,1-2H3/b5-3-,8-4-
InChIKeyHKMSGHQNZGXEMU-ZWWVTPAXSA-N
XLogP5.42
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide?
The IUPAC name of 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide (CID 143411250) is 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide.
What is the SMILES notation for 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide?
The canonical SMILES for 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide is COc1cc(C)cc(C(=O)N=[N+]=[N-])c1N1C2=C(C/C=C\C=C/CO2)S(=O)c2ccccc21.
What is the InChIKey of 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide?
The InChIKey is HKMSGHQNZGXEMU-ZWWVTPAXSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-13-16(22(28)25-26-24)21(18(14-15)30-2)27-17-9-6-7-10-19(17)32(29)20-11-5-3-4-8-12-31-23(20)27/h3-10,13-14H,11-12H2,1-2H3/b5-3-,8-4-.
What are the key properties of 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide?
3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide has a molecular weight of 448.50 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-2-[(13Z,15Z)-2-oxo-11-oxa-2λ4-thia-9-azatricyclo[8.7.0.03,8]heptadeca-1(10),3,5,7,13,15-hexaen-9-yl]benzoyl azide is sourced from PubChem (CID 143411250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).