5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C33H34N2O2S — CID 142159895

IUPAC5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCCc1c(-c2nc3ccc4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C33H34N2O2S/c1-6-9-21-22-18-23-27-26(33(4,5)15-17-35(27)16-14-32(23,2)3)28(22)37-31(36)25(21)30-34-24-13-12-19-10-7-8-11-20(19)29(24)38-30/h7-8,10-13,18H,6,9,14-17H2,1-5H3
InChIKeyFTXOXVGUEOYBGQ-UHFFFAOYSA-N
MW522.71 g/mol
LogP8.34
Rot. Bonds3

About 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 142159895) has the molecular formula C33H34N2O2S and a molecular weight of 522.71 g/mol. Its IUPAC name is 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID142159895
Molecular FormulaC33H34N2O2S
Molecular Weight522.71 g/mol
Exact Mass522.23
IUPAC Name5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCCc1c(-c2nc3ccc4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C33H34N2O2S/c1-6-9-21-22-18-23-27-26(33(4,5)15-17-35(27)16-14-32(23,2)3)28(22)37-31(36)25(21)30-34-24-13-12-19-10-7-8-11-20(19)29(24)38-30/h7-8,10-13,18H,6,9,14-17H2,1-5H3
InChIKeyFTXOXVGUEOYBGQ-UHFFFAOYSA-N
XLogP8.34
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 142159895) is 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CCCc1c(-c2nc3ccc4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is FTXOXVGUEOYBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2S/c1-6-9-21-22-18-23-27-26(33(4,5)15-17-35(27)16-14-32(23,2)3)28(22)37-31(36)25(21)30-34-24-13-12-19-10-7-8-11-20(19)29(24)38-30/h7-8,10-13,18H,6,9,14-17H2,1-5H3.
What are the key properties of 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 522.71 g/mol, XLogP of 8.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[g][1,3]benzothiazol-2-yl-10,10,16,16-tetramethyl-6-propyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 142159895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).