10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C24H14N2O2S2 — CID 4089894

IUPAC10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCn1c(=O)cc2c3c(c(Sc4nc5ccccc5s4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C24H14N2O2S2/c1-26-17-10-11-19(30-24-25-16-8-4-5-9-18(16)29-24)22-21(17)15(12-20(26)27)13-6-2-3-7-14(13)23(22)28/h2-12H,1H3
InChIKeyOHGNRDUBTJLJRF-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.51
Rot. Bonds2

About 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 4089894) has the molecular formula C24H14N2O2S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID4089894
Molecular FormulaC24H14N2O2S2
Molecular Weight426.52 g/mol
Exact Mass426.05
IUPAC Name10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCn1c(=O)cc2c3c(c(Sc4nc5ccccc5s4)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C24H14N2O2S2/c1-26-17-10-11-19(30-24-25-16-8-4-5-9-18(16)29-24)22-21(17)15(12-20(26)27)13-6-2-3-7-14(13)23(22)28/h2-12H,1H3
InChIKeyOHGNRDUBTJLJRF-UHFFFAOYSA-N
XLogP5.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 4089894) is 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is Cn1c(=O)cc2c3c(c(Sc4nc5ccccc5s4)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is OHGNRDUBTJLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2S2/c1-26-17-10-11-19(30-24-25-16-8-4-5-9-18(16)29-24)22-21(17)15(12-20(26)27)13-6-2-3-7-14(13)23(22)28/h2-12H,1H3.
What are the key properties of 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 426.52 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzothiazol-2-ylsulfanyl)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 4089894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).